Gaussian 09 GINC-KIMIK2022 CBGUSER 000146422 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.12179999999995 0 1 AuxInfo=1/0/N:14,13,12,9,8,10,11,6,7,5,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2,14.2/rA:21N2N2N2N2N2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s2;s4s8;s1s3s6;s2s3s7;s5s9;s4;s5s13;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24927.inp" -scrdir="/scratch/" chk=000146422.chk nprocshared=4 mem=7GB #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 000146422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 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 R22 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 12 13 13 14 8 10 8 11 10 11 9 13 12 14 10 18 19 11 20 21 9 12 15 14 16 17 1.342 1.3428 1.3419 1.3428 1.3427 1.3428 1.3478 1.3478 1.3477 1.3478 1.4119 1.0106 1.0106 1.4115 1.0106 1.0106 1.4412 1.3776 1.0839 1.3775 1.083 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 12 10 10 18 11 11 20 1 1 2 4 4 8 1 1 3 2 2 3 5 5 9 4 4 14 5 5 13 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 13 14 18 19 19 20 21 21 2 9 9 8 12 12 3 6 6 3 7 7 9 15 15 14 16 16 13 17 17 113.2975 113.2994 113.3642 116.0669 116.0711 119.4634 119.4576 121.0789 119.4738 119.4532 121.0729 126.7687 116.6216 116.6097 115.9703 121.9664 122.0633 126.6389 116.6723 116.6888 126.6313 116.6794 116.6893 121.9625 114.3423 123.6952 121.9654 116.1136 121.921 121.9677 116.1133 121.919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 8 8 11 11 10 10 13 13 9 9 14 14 12 12 18 18 19 19 20 20 21 21 1 1 2 2 4 4 8 8 4 4 16 16 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 8 8 10 10 8 8 11 11 10 10 11 11 9 9 13 13 12 12 14 14 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 2 9 3 6 1 9 3 7 1 6 2 7 8 12 14 16 9 15 13 17 1 3 1 3 2 3 2 3 4 12 4 12 5 15 5 15 5 17 5 17 0.0135 179.9717 -0.0215 179.9619 -0.0126 -179.9708 0.0195 -179.9707 0.0271 -179.9563 -0.026 179.9641 -179.9903 -0.0186 0.0186 -179.9927 0.0003 179.9967 -0.0003 179.9999 179.9572 -0.0577 0.0564 -179.9585 -179.9715 0.0373 -0.0347 179.9741 -0.0291 179.9992 179.9335 -0.0382 0.0097 -179.9863 179.9797 -0.0163 -0.0097 179.9901 -179.9977 0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 4851 NPrTT= 25515 LenC2= 4458 LenP2D= 15545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.12D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01534 0.01534 0.01540 0.01540 0.01544 0.02036 0.02076 0.02078 0.02081 0.02382 0.02384 0.02384 0.02385 0.02385 0.02386 0.02449 0.02450 0.02458 0.13772 0.16000 0.16000 0.16000 0.16004 0.16016 0.16049 0.22245 0.23045 0.24141 0.24711 0.24996 0.25000 0.25000 0.25000 0.26761 0.27792 0.35596 0.35633 0.35750 0.41322 0.42736 0.43768 0.45336 0.45807 0.45873 0.45877 0.45901 0.47733 0.49060 0.51654 0.51867 0.52884 0.54847 0.55703 0.56213 0.56722 0.57652 0.60755 RFO step: Lambda=-3.71050882D-06. 1 2 0.00118494 0.00000088 0.00000060 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.57315 2.60862 2.59065 2.60537 2.59329 2.59058 2.59204 2.57454 2.58199 2.58442 2.58494 1.92145 1.92231 2.58741 1.92153 1.92121 2.82577 2.69135 2.06316 2.67772 2.07023 2.06953 1.99766 2.00274 1.98900 2.03113 2.02684 2.08641 2.06894 2.12784 2.08150 2.07746 2.12422 2.18952 2.06841 2.02526 2.07186 2.11477 2.09655 2.19717 2.03297 2.05305 2.19029 2.04210 2.05080 2.13452 2.05327 2.09539 2.13508 2.03333 2.11478 2.12403 2.03774 2.12142 -0.00003 3.14151 -0.00003 3.14154 0.00005 -3.14149 0.00000 -3.14156 0.00007 -3.14149 -0.00006 3.14150 -3.14158 0.00002 0.00001 -3.14159 0.00000 3.14159 0.00002 -3.14157 3.14156 -0.00006 0.00014 -3.14148 -3.14159 0.00004 -0.00014 3.14148 -0.00052 3.14107 3.14103 -0.00057 -0.00003 3.14157 3.14157 -0.00002 -0.00003 3.14157 3.14156 -0.00003 -0.00028 0.00063 0.00009 0.00008 -0.00052 0.00002 -0.00028 0.00013 -0.00067 0.00002 0.00020 -0.00007 0.00002 0.00021 -0.00007 0.00003 0.00021 -0.00005 0.00006 -0.00056 -0.00006 -0.00006 -0.00007 -0.00013 0.00003 -0.00001 0.00002 0.00011 0.00000 -0.00011 0.00004 0.00008 -0.00012 0.00009 0.00009 -0.00018 0.00015 -0.00010 -0.00005 -0.00002 -0.00029 0.00030 0.00009 -0.00015 0.00006 0.00011 0.00005 -0.00017 -0.00002 0.00008 -0.00006 0.00000 0.00004 -0.00004 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 0.00000 0.00000 0.00000 -0.00054 0.00091 0.00004 0.00073 -0.00006 0.00013 -0.00025 0.00013 -0.00029 -0.00006 0.00033 -0.00005 -0.00004 0.00040 -0.00003 -0.00007 0.00009 -0.00005 -0.00019 -0.00042 -0.00010 -0.00012 -0.00002 -0.00014 -0.00032 0.00003 -0.00003 0.00047 -0.00015 -0.00032 0.00040 0.00000 -0.00039 0.00014 -0.00065 0.00051 -0.00007 -0.00019 0.00027 0.00015 -0.00008 -0.00007 0.00019 0.00017 -0.00037 0.00019 0.00082 -0.00100 0.00007 0.00048 -0.00055 -0.00006 0.00030 -0.00024 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00086 0.00021 -0.00020 -0.00092 0.00007 -0.00041 0.00021 -0.00125 0.00012 0.00007 -0.00012 0.00010 0.00007 -0.00014 0.00013 0.00059 0.00005 0.00036 -0.00088 -0.00010 -0.00009 -0.00034 -0.00064 0.00029 -0.00008 -0.00012 0.00048 0.00007 -0.00056 0.00000 0.00056 -0.00056 0.00061 0.00071 -0.00132 0.00074 -0.00022 -0.00052 -0.00019 -0.00133 0.00152 0.00027 -0.00085 0.00058 0.00035 0.00026 -0.00061 -0.00002 0.00021 -0.00019 0.00009 0.00005 -0.00015 -0.00006 0.00014 0.00003 0.00010 0.00004 -0.00015 0.00001 -0.00011 0.00002 -0.00006 -0.00004 0.00008 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00010 -0.00003 0.00008 -0.00003 0.00012 0.00001 -0.00005 -0.00006 0.00013 0.00012 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00078 0.00177 0.00026 0.00053 -0.00098 0.00020 -0.00067 0.00034 -0.00155 0.00006 0.00040 -0.00017 0.00006 0.00047 -0.00017 0.00006 0.00068 0.00001 0.00017 -0.00130 -0.00020 -0.00021 -0.00036 -0.00078 -0.00003 -0.00005 -0.00015 0.00095 -0.00008 -0.00088 0.00040 0.00056 -0.00096 0.00075 0.00007 -0.00082 0.00067 -0.00041 -0.00026 -0.00004 -0.00141 0.00145 0.00046 -0.00068 0.00022 0.00053 0.00108 -0.00161 0.00005 0.00069 -0.00074 0.00003 0.00036 -0.00039 -0.00004 0.00013 0.00003 0.00010 0.00002 -0.00015 0.00001 -0.00010 -0.00001 -0.00008 -0.00002 0.00010 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00007 -0.00014 -0.00008 0.00005 -0.00005 0.00015 0.00004 -0.00004 -0.00004 0.00011 0.00012 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 2.57237 2.61040 2.59090 2.60591 2.59231 2.59078 2.59138 2.57488 2.58045 2.58448 2.58533 1.92128 1.92237 2.58788 1.92136 1.92128 2.82645 2.69136 2.06333 2.67642 2.07003 2.06932 1.99730 2.00196 1.98897 2.03108 2.02669 2.08736 2.06886 2.12696 2.08190 2.07802 2.12326 2.19027 2.06847 2.02444 2.07253 2.11436 2.09629 2.19713 2.03156 2.05450 2.19075 2.04142 2.05101 2.13505 2.05435 2.09378 2.13513 2.03402 2.11403 2.12406 2.03809 2.12103 -0.00007 -3.14155 0.00000 -3.14155 0.00007 3.14154 0.00001 3.14153 0.00007 -3.14157 -0.00007 -3.14159 -3.14157 0.00002 -0.00001 3.14158 0.00001 3.14159 0.00001 -3.14157 3.14156 0.00001 0.00000 -3.14155 -3.14154 -0.00002 0.00000 3.14152 -0.00056 3.14103 3.14114 -0.00045 -0.00002 3.14159 3.14157 -0.00001 -0.00001 3.14157 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000672 0.000153 0.004205 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.338311e-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 R22 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 12 13 13 14 8 10 8 11 10 11 9 13 12 14 10 18 19 11 20 21 9 12 15 14 16 17 1.3617 1.3804 1.3709 1.3787 1.3723 1.3709 1.3717 1.3624 1.3663 1.3676 1.3679 1.0168 1.0172 1.3692 1.0168 1.0167 1.4953 1.4242 1.0918 1.417 1.0955 1.0951 -DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-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 8 8 10 9 12 10 10 18 11 11 20 1 1 2 4 4 8 1 1 3 2 2 3 5 5 9 4 4 14 5 5 13 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 13 14 18 19 19 20 21 21 2 9 9 8 12 12 3 6 6 3 7 7 9 15 15 14 16 16 13 17 17 114.4573 114.7484 113.9611 116.3753 116.1295 119.5424 118.5413 121.9163 119.2614 119.03 121.7087 125.4504 118.511 116.0387 118.709 121.1675 120.1235 125.8886 116.4805 117.6309 125.4943 117.0037 117.502 122.2988 117.6439 120.0573 122.3308 116.5015 121.1677 121.698 116.7537 121.5483 -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 = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 10 10 8 8 11 11 8 8 11 11 10 10 13 13 9 9 14 14 12 12 18 18 19 19 20 20 21 21 1 1 2 2 4 4 8 8 4 4 16 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 8 8 10 10 8 8 11 11 10 10 11 11 9 9 13 13 12 12 14 14 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 2 9 3 6 1 9 3 7 1 6 2 7 8 12 14 16 9 15 13 17 1 3 1 3 2 3 2 3 4 12 4 12 5 15 5 15 5 17 5 -0.0019 -180.0049 -0.0018 -180.0033 0.0027 180.0056 0.0001 180.0021 0.0042 -179.9944 -0.0033 -180.0052 -179.9992 0.0012 0.0003 180.0004 0.0001 179.9999 0.0014 -179.9988 179.9979 -0.0034 0.008 -179.9933 -179.9997 0.0021 -0.0081 179.9937 -0.0296 179.97 179.9676 -0.0328 -0.0015 179.9987 179.9989 -0.0009 -0.0017 179.9985 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.12179999999995 AuxInfo=1/0/N:14,13,12,9,8,10,11,6,7,5,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2,14.2/rA:21N2N2N2N2N2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s2;s4s8;s1s3s6;s2s3s7;s5s9;s4;s5s13;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399502 0.000000 2.399489 2.399641 0.000000 2.632813 3.570006 4.864099 0.000000 4.751856 4.121401 6.308035 2.804617 0.000000 2.344920 4.092955 2.345059 4.814395 7.096685 0.000000 4.092469 2.344668 2.344778 5.876816 6.279156 4.689404 0.000000 1.342043 1.341868 2.679303 2.365362 3.708025 3.536716 3.536227 0.000000 2.368865 2.368564 4.120504 1.347822 2.383236 4.713526 4.712973 1.441201 0.000000 1.342753 2.681012 1.342670 3.974294 5.921552 1.411943 3.537602 2.242652 3.564235 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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 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 1.15967 0.83028 0.88943 0.71888 0.97515 1.09237 0.90026 -0.03407 0.18634 0.28858 1.15962 0.83036 0.88270 0.71163 0.97608 1.08985 0.91660 -0.00420 0.20945 0.30676 1.15960 0.83047 0.88147 0.69121 1.13610 0.91941 0.93396 0.29655 -0.08820 0.30904 1.15979 0.83018 0.89985 0.74421 1.01784 1.11468 0.78628 -0.04392 0.17284 0.25358 1.15979 0.83027 0.89623 0.74027 1.01104 1.11879 0.79127 -0.01799 0.16745 0.27889 1.15910 0.83134 0.82346 0.72839 0.98726 0.95869 1.19477 0.18021 0.19361 0.54185 1.15910 0.83135 0.82305 0.72754 0.98716 0.95728 1.19762 0.18056 0.18978 0.54378 1.17434 0.81387 0.78516 0.31601 0.95015 0.88043 0.76297 -0.05228 0.13148 0.20747 1.17428 0.81382 0.77475 0.36230 0.94222 0.90437 0.78801 -0.05863 0.00930 0.21816 1.17439 0.81425 0.78580 0.21786 0.89787 0.87299 0.77697 0.20145 0.07561 0.18390 1.17439 0.81423 0.78535 0.21579 0.89452 0.87375 0.77869 0.21155 0.06498 0.18146 1.17435 0.81401 0.77347 0.47278 0.88635 0.99352 0.73867 0.11273 0.21237 0.18784 1.17436 0.81415 0.77548 0.44523 0.88801 0.97763 0.75673 0.09320 0.18312 0.21465 1.17437 0.81417 0.77642 0.44341 0.97525 0.89009 0.75044 0.14774 0.08689 0.21082 0.51508 0.19535 0.51990 0.22751 0.51975 0.22693 0.49261 0.18023 0.49077 0.17438 0.49214 0.17883 0.49195 0.17976 -2.3019 -0.2710 0.0037 2.3178 -64.2471 -69.3279 -82.5098 -6.9371 -0.0075 -0.0015 7.7812 2.7004 -10.4815 -6.9371 -0.0075 -0.0015 -16.1562 -0.9205 -0.0073 -60.3686 -37.0826 0.0619 5.9874 -0.1270 0.0255 -0.0059 -2550.8068 -712.2083 -81.9297 -140.0826 -0.0477 -23.5386 0.0056 -0.0082 -0.0039 -487.9844 -540.1267 -187.6093 -0.0058 -0.0869 3.2317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.12179999999995 AuxInfo=1/0/N:14,13,12,9,8,10,11,6,7,5,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2,14.2/rA:21N2N2N2N2N2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s2;s4s8;s1s3s6;s2s3s7;s5s9;s4;s5s13;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428757 0.000000 2.451492 2.444366 0.000000 2.804184 3.677486 5.066746 0.000000 4.899545 4.177564 6.442177 2.864231 0.000000 2.336799 4.099646 2.344254 4.993006 7.234362 0.000000 4.110689 2.343025 2.342551 5.992346 6.305331 4.684385 0.000000 1.361651 1.370912 2.751596 2.467382 3.798911 3.548800 3.564109 0.000000 2.456403 2.432121 4.246645 1.371651 2.444337 4.792731 4.775125 1.495335 0.000000 1.380425 2.731871 1.372312 4.182443 6.087983 1.367889 3.556625 2.305662 3.689711 0.000000 2.741563 1.378704 1.370878 4.782374 5.556215 3.556065 1.369200 2.315757 3.677057 2.300126 0.000000 3.751916 2.811893 5.095813 2.435535 1.366332 6.052885 4.979726 2.530215 1.424203 4.835795 4.190363 0.000000 4.165724 4.755332 6.382875 1.362390 2.432020 6.338824 7.098357 3.698042 2.323336 5.542620 5.976322 2.713977 0.000000 5.038166 4.961344 6.974707 2.434920 1.367615 7.334740 7.237269 4.224665 2.729740 6.360973 6.304547 2.320155 1.416987 0.000000 4.094364 2.458808 4.896898 3.417003 2.107862 6.254744 4.302347 2.743706 2.185847 4.938812 3.776285 1.091775 3.805616 3.308255 0.000000 4.781333 5.721098 7.134004 2.094817 3.423164 6.767860 8.056130 4.559950 3.306867 6.153934 6.872492 3.809494 1.095518 2.194269 4.901128 0.000000 6.109781 6.025931 8.069553 3.425756 2.101941 8.387209 8.273101 5.319783 3.824886 7.444284 7.379970 3.305056 2.197969 1.095148 4.197303 2.556969 0.000000 3.266382 4.693416 2.527473 5.986703 8.127034 1.016789 4.795938 4.368297 5.700766 2.067983 3.881388 6.897523 7.338737 8.298916 6.994498 7.783854 9.361824 0.000000 2.493009 4.663606 3.263675 4.768786 7.280201 1.017242 5.572720 3.841503 4.854894 2.058051 4.355992 6.216090 6.055202 7.189177 6.583689 6.329406 8.193795 1.778283 0.000000 4.698920 3.269005 2.520811 6.840500 7.310672 4.790579 1.016830 4.377839 5.683748 3.876651 2.066324 5.975944 8.002309 8.211377 5.318645 8.925178 9.258393 4.683951 5.757981 0.000000 4.682417 2.511597 3.264750 6.153722 5.991743 5.576264 1.016662 3.868950 4.840061 4.361356 2.063809 4.746477 7.124427 7.061927 3.900815 8.144601 8.042663 5.765257 6.412966 1.776020 0.000000 1.4649849 0.4273353 0.3308319 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= 150 150 150 150 150 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 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= 4851 NPrTT= 25515 LenC2= 4430 LenP2D= 15415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.27D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -653.185209415012 -653.251656222347 -0.066446807335 -653.356631382877 -0.104975160530 -653.353320581739 0.003310801138 -653.363474195349 -0.010153613610 -653.365754192302 -0.002279996953 -653.365844352731 -0.000090160429 -653.365850442197 -0.000006089466 -653.365853104837 -0.000002662640 -653.365750547747 0.000102557090 -653.365750628167 -0.000000080420 -653.365750687482 -0.000000059315 -653.365750761354 -0.000000073872 -653.365750765772 -0.000000004418 -653.365750765991 -0.000000000220 -653.365750766044 -0.000000000052 -653.365750766043 0.000000000000 -653.365750766 17 6.514322460569e+02 -3.177974639604e+03 1.046345825606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05632162e-01 -1.06632919e-01 1.47423017e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008309041 -0.013520682 -0.000046358 0.009512985 0.017175014 -0.000042459 -0.021062699 0.002115520 0.000004095 0.005827233 -0.018743293 -0.000025129 0.011231616 0.014106184 0.000003000 0.015870091 0.028234465 0.000042672 0.015927265 -0.026838785 0.000022441 0.004133300 -0.003433227 0.000065984 -0.002629492 -0.014924547 0.000022196 -0.037581694 -0.056516957 -0.000031260 -0.040237095 0.056216125 0.000002155 0.011307008 0.033884632 -0.000023959 -0.007719532 -0.024574660 0.000026256 0.023790673 0.013259893 -0.000009118 -0.008853580 0.001918829 -0.000007242 0.004997475 -0.007124523 0.000005289 0.008706858 -0.001258633 0.000003014 -0.005413322 0.001700902 -0.000002211 0.005047096 -0.003565716 -0.000005714 -0.005380350 -0.001763553 -0.000000731 0.004217123 0.003653012 -0.000002921 0.056516957 0.016190023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.382589875720 -653.382628147978 -0.000038272258 -653.382619881910 0.000008266068 -653.382632254721 -0.000012372811 -653.382538016361 0.000094238360 -653.382537968564 0.000000047797 -653.382538150908 -0.000000182345 -653.382538226251 -0.000000075343 -653.382538245415 -0.000000019164 -653.382538245653 -0.000000000239 -653.382538245726 -0.000000000072 -653.382538245750 -0.000000000024 -653.382538246 12 6.505440929044e+02 -3.148805875320e+03 1.032381415122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 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 -14.028011 -14.026304 -14.020635 -14.019398 -14.002400 -14.001118 -13.997819 -10.017866 -10.016014 -9.987194 -9.961657 -9.952240 -9.951232 -9.947619 -0.952622 -0.908808 -0.882452 -0.855565 -0.837005 -0.806129 -0.789744 -0.720806 -0.640613 -0.614471 -0.596193 -0.579947 -0.537405 -0.517401 -0.486272 -0.474074 -0.459581 -0.440365 -0.432088 -0.427878 -0.417783 -0.395085 -0.385172 -0.351562 -0.342453 -0.322611 -0.313299 -0.293048 -0.249521 -0.247261 -0.225371 -0.220087 -0.216549 -0.211164 -0.194435 -0.104872 -0.080582 -0.040029 -0.027898 0.055560 0.060676 0.065712 0.098173 0.102368 0.108547 0.119202 0.128095 0.134216 0.149117 0.166974 0.169124 0.182584 0.192027 0.213878 0.234898 0.236176 0.243243 0.261218 0.262948 0.281450 0.282317 0.287435 0.309697 0.311791 0.321878 0.334082 0.334251 0.345580 0.345827 0.361046 0.379130 0.383404 0.386101 0.397741 0.399864 0.416188 0.422265 0.431046 0.446715 0.453284 0.470147 0.495775 0.502314 0.504467 0.526889 0.527326 0.536466 0.547819 0.580986 0.591769 0.600719 0.610174 0.632411 0.635439 0.661705 0.666189 0.696534 0.717190 0.727416 0.758152 0.768416 0.795197 0.806526 0.842172 0.868848 0.879533 0.906347 0.914703 0.922028 0.927223 0.946724 0.958996 1.045455 1.085097 1.109919 1.163439 1.177512 1.250778 1.284288 1.324005 1.341058 1.369229 1.390620 1.447189 1.529222 1.548240 22.329728 22.383945 22.445173 22.449944 22.585668 22.596955 22.669338 31.439609 31.449697 31.478469 31.504134 31.526169 31.534799 31.583721 22.045713 22.045637 22.046532 22.045722 22.045768 22.045199 22.044908 15.957625 15.957598 15.955080 15.953765 15.955524 15.954957 15.953972 1.803177 1.793227 1.950413 1.974718 2.106714 2.079978 2.142122 1.735068 1.758468 1.777910 1.759587 1.789151 1.501175 1.603202 1.431765 1.591485 1.245615 1.780140 1.783068 1.564327 1.148764 1.421993 1.150099 1.568401 1.366474 1.337882 2.002475 1.506190 1.330596 1.934031 1.757580 1.897900 1.791528 1.938679 1.940147 1.779154 1.690857 2.006819 1.818732 2.150397 1.445210 1.371932 2.249499 1.330914 1.456386 1.460896 1.327522 1.342939 1.561148 1.640250 1.883204 1.661400 2.462757 1.348769 1.502444 1.196658 1.701219 1.743957 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 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 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 1.15974 0.83028 0.88768 0.74178 0.94528 1.08846 0.90240 -0.02256 0.21666 0.30390 1.15969 0.83036 0.88061 0.74146 0.95680 1.07253 0.91823 0.02806 0.21970 0.32477 1.15967 0.83044 0.88119 0.71708 1.11728 0.90049 0.93720 0.31036 -0.06539 0.32468 1.15984 0.83018 0.89906 0.76149 0.99401 1.11556 0.78705 -0.04807 0.19848 0.26160 1.15985 0.83024 0.89739 0.76202 0.99042 1.11498 0.79028 -0.02183 0.19032 0.28349 1.15907 0.83133 0.82504 0.72038 0.99344 0.97081 1.19050 0.18134 0.18560 0.52235 1.15907 0.83134 0.82438 0.71974 0.99432 0.96715 1.19439 0.18202 0.18185 0.52580 1.17445 0.81397 0.78246 0.36163 0.92476 0.86300 0.75251 -0.05752 0.12243 0.21010 1.17439 0.81392 0.76984 0.43057 0.91365 0.88602 0.77252 -0.06291 0.01643 0.22361 1.17445 0.81427 0.78686 0.21998 0.88467 0.87327 0.76989 0.18932 0.06936 0.18698 1.17444 0.81427 0.78635 0.21464 0.88409 0.87283 0.77165 0.20876 0.05222 0.18447 1.17443 0.81405 0.77300 0.50083 0.87746 0.97438 0.72727 0.09654 0.20198 0.19969 1.17443 0.81419 0.77493 0.46888 0.87514 0.96081 0.74975 0.08433 0.17515 0.22272 1.17445 0.81422 0.77570 0.46645 0.96014 0.87507 0.74232 0.13693 0.08385 0.21989 0.51031 0.20449 0.51395 0.24213 0.51381 0.24064 0.48809 0.17812 0.48579 0.17115 0.48773 0.17687 0.48740 0.17693 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N N N C C C C C C C H H H H H H H -0.053618 -0.132201 -0.112997 0.040812 0.002860 -0.579861 -0.580054 0.052211 0.061955 0.030958 0.036289 -0.339623 -0.300329 -0.249008 0.285208 0.243926 0.245551 0.333797 0.343060 0.335392 0.335672 0.00000 -1.10094225e+00 -6.94649843e-02 1.90269518e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7983 -0.1766 0.0005 2.8039 -61.8784 -68.7174 -83.2168 -6.6887 0.0022 0.0026 9.3924 2.5535 -11.9459 -6.6887 0.0022 0.0026 -15.5686 2.5881 -0.0306 -68.2329 -39.6512 0.0127 5.0257 0.4051 -0.0043 -0.0065 -2633.8123 -721.6601 -83.3576 -139.0396 0.0632 -32.1371 0.0396 -0.0039 0.0091 -497.3745 -568.6177 -189.1634 0.0309 -0.0058 1.1474 0 -653.3825382 7.723E-9 2.935E-4 6.9830406,1.8984536,-8.8814942,-4.9728747,0.0016049,0.0019386 C01 [X(C7H7N7)] -1.1009422 -0.069465 0.0001903 @ 0.000779074 0.000063317 -0.000001270 0.000172028 0.000294199 -0.000000216 0.000383660 -0.000383557 -0.000000892 -0.000182507 0.000318737 -0.000000983 -0.000700522 -0.000004131 0.000000769 0.000037144 -0.000101133 0.000004028 -0.000011884 0.000080427 0.000003812 -0.000466704 -0.000408792 0.000008440 0.000183636 -0.000164590 -0.000002936 -0.001074452 0.000808360 -0.000002689 -0.000057368 -0.000363026 -0.000005375 0.000881413 -0.000097346 -0.000000003 0.000375850 0.000363039 0.000000054 -0.000191357 -0.000453943 -0.000000664 -0.000124633 0.000002273 0.000000283 0.000030662 0.000085120 0.000000576 -0.000058216 -0.000038037 -0.000000143 0.000063144 -0.000112000 -0.000000312 -0.000041286 -0.000047601 -0.000001380 0.000071466 0.000079212 0.000000168 -0.000069146 0.000079472 -0.000001266 182.12179999999995 AuxInfo=1/0/N:14,13,12,9,8,10,11,6,7,5,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2,14.2/rA:21N2N2N2N2N2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s2;s4s8;s1s3s6;s2s3s7;s5s9;s4;s5s13;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000146422 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.12179999999995 0 1 AuxInfo=1/0/N:14,13,12,9,8,10,11,6,7,5,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2,14.2/rA:21N2N2N2N2N2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s2;s4s8;s1s3s6;s2s3s7;s5s9;s4;s5s13;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2135.inp" -scrdir="/scratch/" chk=000146422-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 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| 0.001075 0.000294 0.005648 0.001702 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.667224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.4978010964 154 364 154 49 49 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 0 182.12179999999995 AuxInfo=1/0/N:14,13,12,9,8,10,11,6,7,5,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2,14.2/rA:21N2N2N2N2N2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s2;s4s8;s1s3s6;s2s3s7;s5s9;s4;s5s13;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428756 0.000000 2.451493 2.444366 0.000000 2.804184 3.677486 5.066747 0.000000 4.899545 4.177564 6.442178 2.864231 0.000000 2.336798 4.099646 2.344254 4.993006 7.234362 0.000000 4.110688 2.343026 2.342551 5.992346 6.305332 4.684385 0.000000 1.361650 1.370912 2.751597 2.467382 3.798911 3.548800 3.564109 0.000000 2.456403 2.432121 4.246645 1.371651 2.444337 4.792731 4.775125 1.495335 0.000000 1.380425 2.731871 1.372312 4.182444 6.087984 1.367889 3.556625 2.305662 3.689711 0.000000 2.741563 1.378704 1.370879 4.782374 5.556216 3.556065 1.369200 2.315758 3.677057 2.300126 0.000000 3.751916 2.811893 5.095813 2.435535 1.366333 6.052885 4.979725 2.530215 1.424203 4.835795 4.190363 0.000000 4.165724 4.755333 6.382876 1.362390 2.432020 6.338824 7.098357 3.698042 2.323336 5.542621 5.976323 2.713978 0.000000 5.038166 4.961344 6.974707 2.434919 1.367615 7.334740 7.237269 4.224664 2.729740 6.360973 6.304547 2.320155 1.416986 0.000000 4.094364 2.458808 4.896899 3.417003 2.107863 6.254744 4.302347 2.743706 2.185847 4.938813 3.776285 1.091775 3.805617 3.308255 0.000000 4.781333 5.721097 7.134004 2.094816 3.423164 6.767859 8.056129 4.559950 3.306867 6.153934 6.872492 3.809494 1.095518 2.194269 4.901128 0.000000 6.109782 6.025931 8.069554 3.425756 2.101940 8.387209 8.273101 5.319783 3.824887 7.444285 7.379970 3.305057 2.197969 1.095148 4.197303 2.556970 0.000000 3.266382 4.693416 2.527473 5.986703 8.127034 1.016789 4.795938 4.368298 5.700766 2.067982 3.881389 6.897523 7.338737 8.298916 6.994499 7.783853 9.361824 0.000000 2.493009 4.663607 3.263675 4.768787 7.280202 1.017242 5.572720 3.841503 4.854895 2.058051 4.355992 6.216090 6.055202 7.189177 6.583689 6.329406 8.193795 1.778283 0.000000 4.698919 3.269005 2.520811 6.840500 7.310672 4.790579 1.016830 4.377839 5.683748 3.876651 2.066324 5.975944 8.002309 8.211377 5.318645 8.925177 9.258393 4.683952 5.757981 0.000000 4.682416 2.511597 3.264750 6.153722 5.991743 5.576264 1.016662 3.868950 4.840061 4.361356 2.063809 4.746477 7.124427 7.061927 3.900815 8.144600 8.042663 5.765257 6.412966 1.776020 0.000000 C7H7N7 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 0 182.12179999999995 AuxInfo=1/0/N:14,13,12,9,8,10,11,6,7,5,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2,14.2/rA:21N2N2N2N2N2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s1s2;s4s8;s1s3s6;s2s3s7;s5s9;s4;s5s13;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4649849 0.4273353 0.3308318 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= 4851 NPrTT= 25515 LenC2= 4430 LenP2D= 15415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.27D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -653.210942197895 -653.273896471052 -0.062954273157 -653.373345186070 -0.099448715018 -653.370645164830 0.002700021240 -653.380263858767 -0.009618693938 -653.382471065379 -0.002207206612 -653.382625492610 -0.000154427231 -653.382630354288 -0.000004861678 -653.382633011039 -0.000002656751 -653.382537828447 0.000095182593 -653.382537958864 -0.000000130418 -653.382537916170 0.000000042695 -653.382538029097 -0.000000112927 -653.382538033317 -0.000000004220 -653.382538033461 -0.000000000144 -653.382538033524 -0.000000000064 -653.382538033534 -0.000000000010 -653.382538034 17 6.505440927633e+02 -3.148805810395e+03 1.032381378502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096382. 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= 11935 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= 7.80D-15 1.52D-09 XBig12= 4.09D+02 1.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.80D-15 1.52D-09 XBig12= 1.61D+02 2.61D+00. 63 vectors produced by pass 2 Test12= 7.80D-15 1.52D-09 XBig12= 9.62D-01 1.21D-01. 63 vectors produced by pass 3 Test12= 7.80D-15 1.52D-09 XBig12= 6.27D-04 3.21D-03. 56 vectors produced by pass 4 Test12= 7.80D-15 1.52D-09 XBig12= 1.95D-07 4.42D-05. 15 vectors produced by pass 5 Test12= 7.80D-15 1.52D-09 XBig12= 2.70D-11 6.27D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.52D-09 XBig12= 2.46D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.203 -2.647 145.101 0.003 -0.006 50.117 344.367 -0.311 340.894 0.003 -0.020 76.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.800S 2017-07-20T23:26:50.000+02:00 -14.02801 -14.02630 -14.02064 -14.01940 -14.00240 -14.00112 -13.99782 -10.01787 -10.01601 -9.98719 -9.96166 -9.95224 -9.95123 -9.94762 -0.95262 -0.90881 -0.88245 -0.85557 -0.83700 -0.80613 -0.78974 -0.72081 -0.64061 -0.61447 -0.59619 -0.57995 -0.53740 -0.51740 -0.48627 -0.47407 -0.45958 -0.44036 -0.43209 -0.42788 -0.41778 -0.39509 -0.38517 -0.35156 -0.34245 -0.32261 -0.31330 -0.29305 -0.24952 -0.24726 -0.22537 -0.22009 -0.21655 -0.21116 -0.19443 -0.10487 -0.08058 -0.04003 -0.02790 0.05556 0.06068 0.06571 0.09817 0.10237 0.10855 0.11920 0.12810 0.13422 0.14912 0.16697 0.16912 0.18258 0.19203 0.21388 0.23490 0.23618 0.24324 0.26122 0.26295 0.28145 0.28232 0.28744 0.30970 0.31179 0.32188 0.33408 0.33425 0.34558 0.34583 0.36105 0.37913 0.38340 0.38610 0.39774 0.39986 0.41619 0.42226 0.43105 0.44671 0.45328 0.47015 0.49577 0.50231 0.50447 0.52689 0.52733 0.53647 0.54782 0.58099 0.59177 0.60072 0.61017 0.63241 0.63544 0.66171 0.66619 0.69653 0.71719 0.72742 0.75815 0.76842 0.79520 0.80653 0.84217 0.86885 0.87953 0.90635 0.91470 0.92203 0.92722 0.94672 0.95900 1.04545 1.08510 1.10992 1.16344 1.17751 1.25078 1.28429 1.32401 1.34106 1.36923 1.39062 1.44719 1.52922 1.54824 22.32973 22.38394 22.44517 22.44994 22.58567 22.59696 22.66934 31.43961 31.44970 31.47847 31.50413 31.52617 31.53480 31.58372 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 N N N N N N N C C C C C C C H H H H H H H -0.053618 -0.132200 -0.112996 0.040812 0.002860 -0.579861 -0.580053 0.052211 0.061954 0.030958 0.036288 -0.339624 -0.300329 -0.249008 0.285209 0.243926 0.245550 0.333797 0.343060 0.335392 0.335672 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 N N N N N N N C C C C C C C -0.053618 -0.132200 -0.112996 0.040812 0.002860 0.096996 0.091011 0.052211 0.061954 0.030958 0.036288 -0.054415 -0.056403 -0.003457 0.00000 -1.10085116e+00 -7.09040154e-02 1.89037341e-04 1.92202803e+02 -2.64693176e+00 1.45100875e+02 2.61392346e-03 -6.02922382e-03 5.01169161e+01 -8.8367 -5.2502 -0.0010 -0.0008 -0.0004 6.7773 22.9013 79.6559 121.8700 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 22.4674 79.6507 121.8685 174.1001 180.2272 194.7197 275.9881 338.0368 348.6505 376.7673 458.9451 492.3247 512.7586 514.0284 551.0215 560.8667 564.4343 591.4428 605.7034 695.2882 716.8541 722.5283 769.2251 809.3735 860.9510 870.3499 906.1184 957.7819 959.7589 969.3735 984.6630 988.3426 1038.5004 1129.5428 1146.2223 1186.4556 1236.0284 1258.4929 1282.2669 1351.2541 1382.7709 1416.3016 1441.3637 1476.7520 1497.7739 1511.0806 1520.4672 1530.1712 1598.4001 1628.4888 3129.9955 3155.6811 3183.0376 3550.5835 3554.3876 3711.5871 3713.9602 5.5970 5.5995 5.4138 7.5185 6.0699 4.3035 4.2045 4.0583 4.2496 3.4977 6.3300 1.2149 1.2578 3.6370 1.0479 7.7452 1.0404 8.0334 8.4069 6.7940 11.7436 7.5730 2.5769 6.7381 1.6627 5.7130 8.1434 1.5591 1.3982 5.2254 3.4477 2.7558 2.4210 2.4499 2.1849 3.0213 8.0549 5.2649 1.6076 2.1891 2.5496 4.3494 2.5508 6.6483 6.9365 2.2772 3.9501 4.2516 1.4825 2.0987 1.0881 1.0982 1.0936 1.0441 1.0444 1.1060 1.1059 0.0017 0.0209 0.0474 0.1343 0.1162 0.0961 0.1887 0.2732 0.3044 0.2925 0.7856 0.1735 0.1948 0.5662 0.1875 1.4355 0.1953 1.6557 1.8172 1.9351 3.5556 2.3293 0.8984 2.6007 0.7261 2.5498 3.9394 0.8427 0.7588 2.8930 1.9695 1.5860 1.5384 1.8416 1.6913 2.5058 7.2504 4.9129 1.5574 2.3550 2.8723 5.1404 3.1223 8.5423 9.1682 3.0636 5.3804 5.8652 2.2316 3.2792 6.2809 6.4433 6.5283 7.7553 7.7741 8.9767 8.9873 0.0246 3.1937 2.0418 0.1656 3.8896 10.6665 2.8148 4.6430 6.1376 3.0656 47.1902 94.1047 462.0769 1.6882 16.5167 2.8614 0.1967 7.7698 1.9686 6.4530 0.0262 7.5331 4.5389 55.7342 14.4349 4.3308 18.1143 0.5471 2.0707 14.9208 0.7079 3.0975 4.2696 0.2746 16.8946 5.5543 17.2092 7.8764 6.8768 101.4085 12.8532 6.7434 32.5741 372.5465 40.1113 114.1765 329.2335 162.0001 683.8645 288.1801 3.2289 50.8486 0.2839 141.7429 88.4782 48.3135 51.9484 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 -0.28 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