Gaussian 09 GINC-KIMIK2021 CBGUSER 000221132 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 110.09230000000001 0 1 AuxInfo=1/0/N:4,5,8,6,9,7,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s1s8;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17620.inp" -scrdir="/scratch/" chk=000221132.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 7 9 3 4 5 10 6 7 11 12 13 14 15 16 8 17 18 9 19 20 1.3572 1.3577 1.5137 1.5339 1.5338 1.1222 1.4024 1.4103 1.0952 1.0955 1.0963 1.0963 1.0955 1.0952 1.3964 1.0895 1.0962 1.405 1.0868 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 5 2 2 6 2 2 2 11 11 12 2 2 2 14 14 15 3 3 8 1 1 3 6 6 9 1 1 8 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 10 5 10 10 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 8 17 17 3 18 18 9 19 19 8 20 20 118.1016 110.5078 110.513 108.753 111.4142 107.7687 107.7671 121.9649 120.2281 117.8069 112.0289 111.1214 111.2172 107.3075 107.322 107.6182 111.217 111.1208 112.0301 107.6181 107.3225 107.3067 119.6807 120.1163 120.203 123.1229 115.6382 121.2389 118.7817 120.7658 120.4525 122.5062 116.083 121.4108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 4 4 5 5 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 7 7 2 2 6 6 3 3 17 17 6 6 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 8 8 8 8 7 7 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 18 8 20 6 7 6 7 6 7 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 8 17 8 17 1 18 1 18 9 19 9 19 1 20 1 20 -0.0004 -179.999 0.0016 -179.9988 61.9211 -118.0756 -61.8686 118.1346 -179.9743 0.029 -64.6975 175.2798 55.4099 58.5711 -61.4516 178.6786 176.5973 56.5747 -63.2952 -55.4033 -175.2726 64.7054 -178.669 61.4618 -58.5602 63.3039 -56.5654 -176.5874 -179.9963 0.0045 0.0006 -179.9987 179.9962 -0.0053 -0.0007 179.9978 0.0006 -179.9987 179.9998 0.0006 -0.0017 179.9987 179.9975 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2857 LenP2D= 10497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00318 0.00585 0.01408 0.02008 0.02049 0.02068 0.02085 0.02094 0.02111 0.02206 0.04169 0.04864 0.05456 0.05474 0.05545 0.05577 0.05741 0.13896 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16045 0.16376 0.16904 0.17963 0.21972 0.22664 0.23719 0.24973 0.28500 0.29071 0.31277 0.32514 0.33971 0.34094 0.34108 0.34133 0.34184 0.34211 0.34213 0.34700 0.34954 0.35325 0.41007 0.43502 0.45190 0.45595 0.51097 0.53017 RFO step: Lambda=-8.82677025D-08. 1 2 0.00032202 0.00000009 0.00000010 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D41 D42 D43 D44 2.58193 2.57965 2.88707 2.93311 2.93310 2.09578 2.68236 2.68186 2.09035 2.08951 2.08759 2.08759 2.08951 2.09035 2.66697 2.07203 2.07522 2.67335 2.06908 2.07137 2.04462 1.94609 1.94614 1.87240 1.93654 1.87948 1.87948 2.13489 2.11005 2.03824 1.93909 1.92785 1.94221 1.87979 1.88256 1.89019 1.94222 1.92785 1.93911 1.89018 1.88257 1.87978 2.08874 2.10034 2.09410 2.17519 2.01552 2.09247 2.07382 2.11369 2.09568 2.14575 2.02449 2.11294 0.00000 -3.14159 0.00000 3.14159 1.08790 -2.05364 -1.08744 2.05420 -3.14138 0.00027 -1.10114 3.09702 0.99690 1.07958 -1.00545 -3.10556 3.13242 1.04739 -1.05272 -0.99695 -3.09706 1.10111 3.10555 1.00544 -1.07958 1.05271 -1.04740 -3.13241 -3.14155 0.00004 -0.00001 3.14158 3.14155 -0.00005 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00006 0.00005 -0.00003 0.00009 0.00009 0.00004 0.00002 0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00008 0.00006 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00008 0.00000 -0.00002 -0.00002 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 0.00012 0.00013 -0.00014 0.00030 0.00030 0.00011 0.00006 0.00009 -0.00004 -0.00012 -0.00007 -0.00007 -0.00012 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00009 0.00008 0.00001 -0.00027 0.00005 0.00005 0.00008 -0.00009 0.00000 0.00006 -0.00013 -0.00016 0.00020 -0.00003 0.00008 -0.00016 -0.00013 0.00006 0.00008 -0.00004 0.00021 -0.00005 0.00006 -0.00001 0.00000 -0.00012 0.00012 0.00012 0.00009 -0.00020 -0.00008 -0.00008 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00018 0.00006 0.00005 -0.00005 -0.00006 -0.00041 -0.00062 -0.00053 -0.00045 -0.00066 -0.00056 -0.00051 -0.00072 -0.00062 0.00050 0.00059 0.00038 0.00053 0.00062 0.00041 0.00059 0.00068 0.00047 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00012 -0.00012 0.00032 0.00032 0.00011 0.00005 0.00008 -0.00006 -0.00013 -0.00008 -0.00008 -0.00013 -0.00006 0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00012 0.00011 0.00000 -0.00025 0.00001 0.00001 0.00009 -0.00009 0.00000 0.00004 -0.00012 -0.00015 0.00020 -0.00004 0.00007 -0.00015 -0.00011 0.00004 0.00007 -0.00005 0.00021 -0.00004 0.00005 -0.00001 0.00001 -0.00013 0.00012 0.00013 0.00009 -0.00022 -0.00009 -0.00008 0.00018 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00014 0.00003 0.00001 -0.00005 -0.00006 -0.00041 -0.00062 -0.00054 -0.00037 -0.00058 -0.00050 -0.00049 -0.00070 -0.00062 0.00051 0.00059 0.00038 0.00046 0.00054 0.00033 0.00058 0.00066 0.00045 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.58206 2.57977 2.88695 2.93344 2.93343 2.09589 2.68241 2.68195 2.09028 2.08937 2.08751 2.08751 2.08938 2.09028 2.66701 2.07201 2.07520 2.67337 2.06911 2.07136 2.04463 1.94621 1.94625 1.87240 1.93629 1.87950 1.87950 2.13498 2.10996 2.03824 1.93913 1.92774 1.94207 1.88000 1.88252 1.89026 1.94207 1.92773 1.93914 1.89026 1.88252 1.87998 2.08869 2.10040 2.09410 2.17520 2.01540 2.09259 2.07395 2.11377 2.09546 2.14565 2.02441 2.11312 0.00000 -3.14159 0.00000 3.14159 1.08777 -2.05378 -1.08742 2.05421 -3.14143 0.00020 -1.10155 3.09640 0.99636 1.07921 -1.00602 -3.10606 3.13193 1.04669 -1.05334 -0.99644 -3.09647 1.10149 3.10601 1.00598 -1.07924 1.05330 -1.04674 -3.13196 -3.14156 0.00003 -0.00001 3.14158 3.14156 -0.00004 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000021 0.001343 0.000322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.889757e-08 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 7 9 3 4 5 10 6 7 11 12 13 14 15 16 8 17 18 9 19 20 1.3663 1.3651 1.5278 1.5521 1.5521 1.109 1.4194 1.4192 1.1062 1.1057 1.1047 1.1047 1.1057 1.1062 1.4113 1.0965 1.0982 1.4147 1.0949 1.0961 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 3 3 3 4 4 5 2 2 6 2 2 2 11 11 12 2 2 2 14 14 15 3 3 8 1 1 3 6 6 9 1 1 8 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 4 5 10 5 10 10 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 8 17 17 3 18 18 9 19 19 8 20 20 117.1483 111.5026 111.5059 107.2808 110.9555 107.6865 107.6864 122.3203 120.8969 116.7828 111.1018 110.4579 111.2807 107.7042 107.863 108.2996 111.281 110.4575 111.1027 108.2996 107.8631 107.7033 119.6758 120.3409 119.9833 124.6294 115.4811 119.8895 118.8212 121.1053 120.0735 122.9424 115.9949 121.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 9 9 7 7 4 4 5 5 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 7 7 2 2 6 6 3 3 17 17 6 6 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 8 8 8 7 7 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 18 8 20 6 7 6 7 6 7 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 8 17 8 17 1 18 1 18 9 19 9 19 1 20 1 0.0001 -179.9996 -0.0002 180.0 62.3324 -117.6647 -62.306 117.697 -179.9877 0.0153 -63.0906 177.4462 57.1184 61.8554 -57.6078 -177.9356 179.4743 60.0111 -60.3167 -57.121 -177.4486 63.089 177.9348 57.6072 -61.8551 60.3159 -60.0117 -179.474 -179.9976 0.0022 -0.0004 179.9994 179.9974 -0.0028 0.0002 180.0 0.0004 -179.9997 -179.9995 0.0005 0.0 179.9998 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:4,5,8,6,9,7,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s1s8;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.803543 0.000000 2.433648 1.513713 0.000000 4.733555 1.533851 2.504166 0.000000 4.734039 1.533846 2.504241 2.534434 0.000000 2.808064 2.550664 1.402440 3.110345 3.110001 0.000000 1.357161 2.535708 1.410310 3.580532 3.581046 2.408557 0.000000 2.422300 3.823555 2.419981 4.400293 4.400151 1.396425 2.752016 0.000000 1.357676 4.280112 2.767371 5.043451 5.043671 2.411089 2.328308 1.405010 0.000000 3.946317 1.122191 2.154728 2.159304 2.159279 3.452783 2.589198 4.574264 4.733252 0.000000 5.071709 2.193735 2.817069 1.095248 2.798443 2.901920 4.086795 4.182722 5.090373 3.093526 0.000000 5.697422 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-1.42720 -0.00007 -0.00104 -0.22343 -1.20354 0.00238 1.25263 0.89682 -0.73570 0.00448 0.13759 1.10671 0.53761 -0.00128 -0.52075 -0.00065 0.00026 -1.65637 -0.11678 2.58734 0.97174 -0.42482 -0.00155 -1.87425 -0.06853 0.42356 0.91814 -0.89737 0.61128 -0.26295 0.00006 0.64288 -0.21234 -1.07780 0.08693 0.36794 -0.00464 -1.66617 0.00380 -2.13990 0.22646 0.00771 2.77238 -1.13242 0.35540 -1.98057 -0.12311 -0.08151 -0.01565 0.06013 -0.00007 -0.04505 -0.05715 -0.01926 -0.11971 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15976 0.83036 0.89159 0.72570 1.02809 1.08684 0.81049 0.03029 0.14362 0.28650 1.17429 0.81411 0.72234 0.60658 0.85906 0.91057 0.86350 0.06220 0.17134 0.02682 1.17440 0.81394 0.75963 0.37516 0.92083 0.92206 0.74920 -0.17014 -0.25945 0.21486 1.17424 0.81431 0.72783 0.68113 0.91667 0.91554 0.88686 0.21419 0.20820 0.16256 1.17424 0.81431 0.72783 0.68114 0.91664 0.91546 0.88696 0.21416 0.20804 0.16276 1.17436 0.81404 0.75657 0.51027 0.93768 0.94084 0.75062 0.05483 0.15010 0.23269 1.17440 0.81406 0.76202 0.54136 0.87306 0.95981 0.76186 0.18368 0.22430 0.22806 1.17437 0.81410 0.75664 0.50506 0.92747 0.94425 0.75572 -0.03140 0.11744 0.24598 1.17441 0.81420 0.76744 0.49486 0.95974 0.87247 0.75755 0.15656 0.12025 0.22405 0.51156 0.28399 0.51559 0.27346 0.51471 0.26436 0.51396 0.25315 0.51396 0.25315 0.51471 0.26436 0.51559 0.27348 0.51914 0.23570 0.51777 0.23071 0.51776 0.25056 0.51696 0.24195 2.2365 -1.9553 -0.0012 2.9707 -54.4485 -53.0492 -57.0195 6.4681 0.0021 0.0008 0.3905 1.7899 -2.1804 6.4681 0.0021 0.0008 -20.9635 -4.4919 0.0288 -0.6403 -13.8678 0.0029 -4.9766 3.3270 0.0022 0.0046 -1149.7052 -303.5142 -231.2529 47.4980 0.1063 17.7714 0.0303 0.1047 0.0032 -271.4860 -250.6167 -99.6278 -0.0022 0.0396 -1.1755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:4,5,8,6,9,7,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s1s8;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.848549 0.000000 2.466700 1.527772 0.000000 4.805368 1.552137 2.545898 0.000000 4.805646 1.552131 2.545942 2.557626 0.000000 2.838818 2.582205 1.419444 3.173341 3.173180 0.000000 1.366297 2.564151 1.419182 3.631063 3.631347 2.417511 0.000000 2.442353 3.866633 2.447486 4.477107 4.477056 1.411300 2.757966 0.000000 1.365089 4.322665 2.796048 5.117782 5.117918 2.432704 2.330735 1.414677 0.000000 3.957124 1.109041 2.137919 2.164496 2.164490 3.456153 2.590833 4.584654 4.740877 0.000000 5.123439 2.206580 2.838962 1.106164 2.834131 2.941331 4.115804 4.236868 5.142592 3.097422 0.000000 5.777542 2.198057 3.504141 1.105719 2.789976 4.202876 4.524377 5.544953 6.176184 2.504701 1.786089 0.000000 4.642872 2.207743 2.794079 1.104706 3.526153 3.467314 3.571410 4.569475 5.029806 2.518529 1.787076 1.791662 0.000000 4.643378 2.207741 2.794162 3.526156 1.104706 3.467076 3.571916 4.569405 5.030059 2.518522 3.855538 3.802307 4.384296 0.000000 5.777772 2.198046 3.504170 2.789963 1.105719 4.202749 4.524604 5.544909 6.176296 2.504692 3.165350 2.565392 3.802296 1.791662 0.000000 5.123723 2.206586 2.839019 2.834140 1.106163 2.941167 4.116077 4.236828 5.142749 3.097424 2.662127 3.165368 3.855544 1.787077 1.786078 0.000000 3.935237 2.811367 2.188485 3.070335 3.069944 1.096473 3.424207 2.177313 3.430546 3.861619 2.494243 4.000766 3.567011 3.566446 4.000458 2.493757 0.000000 2.088952 2.774241 2.184792 3.870625 3.871022 3.422948 1.098161 3.855516 3.305478 2.334691 4.592480 4.581165 3.741475 3.742189 4.581502 4.592839 4.350258 0.000000 3.420797 4.765741 3.448617 5.222753 5.222617 2.187963 3.852257 1.094910 2.180028 5.577585 4.784417 6.278068 5.344570 5.344359 6.277952 4.784279 2.524933 4.949319 0.000000 2.092028 5.417510 3.891631 6.182512 6.182666 3.436753 3.307579 2.191572 1.096120 5.801876 6.168211 7.251232 6.035150 6.035437 7.251362 6.168387 4.352429 4.174409 2.528933 0.000000 3.3317380 1.0619432 0.9795277 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2853 LenP2D= 10459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.63D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.514036285070 -365.571687950591 -0.057651665521 -365.679118423786 -0.107430473194 -365.680695086422 -0.001576662637 -365.686860594271 -0.006165507849 -365.687293070789 -0.000432476518 -365.687325318127 -0.000032247338 -365.687327279616 -0.000001961489 -365.687385738206 -0.000058458589 -365.687385710255 0.000000027950 -365.687385833308 -0.000000123053 -365.687385860686 -0.000000027378 -365.687385863170 -0.000000002483 -365.687385863415 -0.000000000246 -365.687385863430 -0.000000000014 -365.687385863432 -0.000000000003 -365.687385863 16 3.640657519018e+02 -1.697199442366e+03 5.432349090255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21054438. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.79906888e-01 -7.69274815e-01 -4.60383443e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008613069 0.008618766 0.000002410 0.001876618 0.008500674 0.000008497 0.007280421 0.012068935 0.000007018 0.003127644 0.001511730 -0.005161918 0.003128664 0.001503133 0.005162219 0.004035459 -0.005990110 -0.000003204 -0.002881622 -0.000369410 0.000002349 -0.005929682 -0.005229614 -0.000001224 -0.005433982 0.001617480 0.000001876 -0.003116789 -0.007456905 -0.000007350 -0.001122435 -0.007010839 0.000930474 0.006714616 0.001540415 0.000480654 -0.002589119 0.002348575 -0.004647474 -0.002586135 0.002340199 0.004653687 0.006712601 0.001541432 -0.000482086 -0.001120983 -0.007010405 -0.000940954 0.002486219 -0.003793939 -0.000002628 0.001574232 0.000309176 -0.000000601 -0.002986601 -0.004767167 -0.000002356 -0.000556057 -0.000272124 0.000000611 0.012068935 0.004166625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.689595393628 -365.689618447248 -0.000023053620 -365.689616106960 0.000002340288 -365.689618877767 -0.000002770807 -365.689618958029 -0.000000080261 -365.689618958729 -0.000000000700 -365.689618958977 -0.000000000249 -365.689618958989 -0.000000000012 -365.689618958989 0.000000000000 -365.689618959 9 3.637563027049e+02 -1.688688791106e+03 5.391730262234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21053750. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -13.996064 -9.932962 -9.931078 -9.922114 -9.921105 -9.917542 -9.916770 -9.890528 -9.890516 -0.860518 -0.753308 -0.713161 -0.676417 -0.620283 -0.578043 -0.568122 -0.514981 -0.466232 -0.441847 -0.415620 -0.389864 -0.389161 -0.376259 -0.355822 -0.347946 -0.339165 -0.338238 -0.305677 -0.303082 -0.292967 -0.254004 -0.231121 -0.197431 -0.060251 -0.045553 0.079592 0.083653 0.098679 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0.93798 0.75378 -0.03087 0.11363 0.24948 1.17443 0.81421 0.76817 0.49784 0.95733 0.86886 0.75362 0.15501 0.11866 0.22669 0.51650 0.27729 0.51128 0.28026 0.51067 0.27296 0.51061 0.25963 0.51061 0.25963 0.51067 0.27296 0.51128 0.28026 0.51593 0.24396 0.51712 0.23624 0.51406 0.25852 0.51643 0.24321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.000085 -0.214722 0.496089 -0.687900 -0.687912 -0.322616 -0.517515 -0.200431 -0.334827 0.206203 0.208466 0.216369 0.229764 0.229764 0.216370 0.208457 0.240108 0.246639 0.227424 0.240356 0.00000 8.78713430e-01 -7.70687480e-01 -5.87100347e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2335 -1.9589 -0.0015 2.9708 -54.3102 -53.1806 -57.2532 6.6086 0.0027 0.0010 0.6045 1.7340 -2.3385 6.6086 0.0027 0.0010 -19.9373 -4.7714 0.0274 -0.3811 -14.2785 0.0004 -4.5133 3.6429 -0.0008 0.0053 -1180.7629 -306.7118 -234.3298 48.4374 0.1169 17.5168 0.0129 0.1188 -0.0190 -278.7832 -258.6117 -100.6781 -0.0126 0.0478 -1.2333 0 -365.689619 7.109E-9 4.383E-5 0.4494124,1.2892024,-1.7386147,4.9133003,0.0020232,0.0007656 C01 [X(C8H11N1)] 0.8787134 -0.7706875 -0.0005871 @ -0.000034516 0.000041748 0.000000182 -0.000154120 0.000058813 -0.000001169 0.000054058 -0.000022756 0.000000097 0.000113936 -0.000064772 -0.000080179 0.000113996 -0.000064981 0.000081123 0.000020671 -0.000028961 -0.000000214 0.000069162 0.000051888 0.000000757 0.000045195 0.000021523 0.000000132 -0.000074921 -0.000085213 -0.000000378 0.000010642 0.000035307 -0.000000170 -0.000007702 0.000021992 -0.000006545 -0.000045772 0.000010089 0.000006277 -0.000002529 -0.000011412 0.000025985 -0.000002612 -0.000011492 -0.000025908 -0.000045749 0.000010044 -0.000006067 -0.000008416 0.000021909 0.000006391 -0.000006093 0.000003951 -0.000000210 -0.000024156 -0.000003750 -0.000000083 -0.000023127 -0.000002151 -0.000000110 0.000002052 0.000018225 0.000000089 110.09230000000001 AuxInfo=1/0/N:4,5,8,6,9,7,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s1s8;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000221132 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:4,5,8,6,9,7,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s1s8;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31989.inp" -scrdir="/scratch/" chk=000221132-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 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 (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| 0.000179 0.000047 0.002542 0.000788 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.721470e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 420.0698669521 112 260 112 33 33 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:4,5,8,6,9,7,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s1s8;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.848548 0.000000 2.466699 1.527772 0.000000 4.805368 1.552137 2.545898 0.000000 4.805645 1.552131 2.545942 2.557626 0.000000 2.838818 2.582205 1.419444 3.173341 3.173180 0.000000 1.366296 2.564151 1.419181 3.631063 3.631346 2.417510 0.000000 2.442353 3.866633 2.447486 4.477108 4.477056 1.411301 2.757966 0.000000 1.365090 4.322665 2.796048 5.117782 5.117918 2.432704 2.330734 1.414676 0.000000 3.957123 1.109040 2.137919 2.164495 2.164490 3.456152 2.590833 4.584654 4.740876 0.000000 5.123439 2.206580 2.838963 1.106164 2.834130 2.941331 4.115804 4.236869 5.142593 3.097422 0.000000 5.777542 2.198057 3.504141 1.105719 2.789976 4.202876 4.524378 5.544953 6.176184 2.504701 1.786089 0.000000 4.642872 2.207742 2.794080 1.104706 3.526153 3.467314 3.571410 4.569476 5.029806 2.518528 1.787077 1.791663 0.000000 4.643378 2.207742 2.794162 3.526156 1.104706 3.467076 3.571916 4.569406 5.030059 2.518522 3.855538 3.802306 4.384296 0.000000 5.777772 2.198046 3.504170 2.789962 1.105720 4.202749 4.524604 5.544909 6.176296 2.504692 3.165350 2.565392 3.802296 1.791662 0.000000 5.123723 2.206586 2.839018 2.834140 1.106163 2.941167 4.116077 4.236828 5.142748 3.097424 2.662127 3.165367 3.855544 1.787077 1.786079 0.000000 3.935237 2.811367 2.188485 3.070335 3.069943 1.096473 3.424207 2.177314 3.430546 3.861619 2.494242 4.000765 3.567011 3.566446 4.000458 2.493756 0.000000 2.088952 2.774240 2.184791 3.870624 3.871021 3.422947 1.098161 3.855516 3.305478 2.334691 4.592480 4.581165 3.741474 3.742188 4.581501 4.592839 4.350258 0.000000 3.420798 4.765742 3.448618 5.222754 5.222617 2.187963 3.852258 1.094910 2.180028 5.577586 4.784418 6.278069 5.344571 5.344359 6.277952 4.784279 2.524934 4.949319 0.000000 2.092028 5.417510 3.891631 6.182512 6.182666 3.436753 3.307579 2.191572 1.096120 5.801876 6.168211 7.251232 6.035151 6.035437 7.251362 6.168387 4.352429 4.174410 2.528933 0.000000 C8H11N 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 0 110.09230000000001 AuxInfo=1/0/N:4,5,8,6,9,7,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:20N2CC3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s1s8;s2;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 3.3317387 1.0619433 0.9795278 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= 2926 NPrTT= 14757 LenC2= 2853 LenP2D= 10459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.63D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.527189215273 -365.581624146401 -0.054434931127 -365.682374097597 -0.100749951197 -365.683138202135 -0.000764104538 -365.689119231650 -0.005981029515 -365.689522113119 -0.000402881468 -365.689556402310 -0.000034289191 -365.689558202990 -0.000001800681 -365.689618745869 -0.000060542878 -365.689618739008 0.000000006861 -365.689618851964 -0.000000112956 -365.689618895263 -0.000000043299 -365.689618897425 -0.000000002162 -365.689618897653 -0.000000000227 -365.689618897668 -0.000000000015 -365.689618897677 -0.000000000009 -365.689618898 16 3.637563120173e+02 -1.688688870445e+03 5.391730725778e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21053938. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21052404. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.14D-15 1.59D-09 XBig12= 1.82D+02 6.94D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.14D-15 1.59D-09 XBig12= 5.21D+01 1.65D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 2.92D-01 7.19D-02. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 7.58D-05 1.52D-03. 29 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 1.06D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 2.39D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 6.47D-16 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.005 -2.766 89.107 -0.002 0.008 58.178 200.663 -2.442 185.591 -0.004 0.031 84.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT489.500S 2017-11-30T16:19:02.000+01:00 -13.99606 -9.93296 -9.93108 -9.92211 -9.92110 -9.91754 -9.91677 -9.89053 -9.89052 -0.86052 -0.75331 -0.71316 -0.67642 -0.62028 -0.57804 -0.56812 -0.51498 -0.46623 -0.44185 -0.41562 -0.38986 -0.38916 -0.37626 -0.35582 -0.34795 -0.33916 -0.33824 -0.30568 -0.30308 -0.29297 -0.25400 -0.23112 -0.19743 -0.06025 -0.04555 0.07959 0.08365 0.09868 0.10614 0.10706 0.13086 0.13781 0.13985 0.14748 0.16404 0.17320 0.18104 0.18768 0.18973 0.19502 0.21200 0.22154 0.24002 0.26555 0.26748 0.26892 0.27838 0.28165 0.31081 0.32575 0.32806 0.35088 0.35948 0.36521 0.36851 0.39343 0.39733 0.41151 0.42468 0.43593 0.46190 0.46504 0.47930 0.48711 0.53859 0.56346 0.58600 0.62583 0.63886 0.64297 0.64416 0.69215 0.74321 0.84951 0.85768 0.91239 0.92348 0.94585 0.96883 1.00017 1.04476 1.05483 1.07936 1.09964 1.11135 1.12129 1.17683 1.20300 1.22517 1.25409 1.34470 1.36560 1.49182 22.32925 22.49376 22.56571 22.58448 22.61678 22.65197 22.67562 22.72397 31.51619 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 N C C C C C C C C H H H H H H H H H H H -0.000107 -0.214684 0.496112 -0.687933 -0.687946 -0.322637 -0.517498 -0.200442 -0.334807 0.206200 0.208472 0.216373 0.229766 0.229767 0.216375 0.208462 0.240112 0.246637 0.227424 0.240356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.000107 -0.008484 0.496112 -0.033322 -0.033342 -0.082526 -0.270862 0.026982 -0.094451 0.00000 8.68983595e-01 7.81656554e-01 2.43517214e-04 1.15005439e+02 -2.76589171e+00 8.91074102e+01 -1.95822372e-03 8.38993326e-03 5.81784873e+01 -19.9450 -14.4196 -2.0911 -0.0004 0.0005 0.0006 41.2598 123.4714 196.8747 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 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 40.8862 123.4702 196.8726 212.9632 253.9869 294.0504 296.8579 398.0416 449.5798 543.2923 564.6953 616.2161 725.1580 751.8087 819.3973 886.4546 915.2394 925.8198 941.5386 956.0968 985.5209 1003.9708 1023.1167 1060.2591 1102.5934 1114.1310 1155.7530 1197.5642 1232.1254 1295.3615 1306.1431 1314.3760 1355.5273 1377.9803 1396.0556 1416.0398 1457.6924 1467.0272 1467.9610 1479.0532 1487.9529 1557.1309 1584.3513 2974.4679 2977.1914 2980.4406 3066.9847 3074.5884 3079.1093 3083.1199 3109.4781 3123.8691 3132.3274 3161.0235 3.2385 3.0264 2.1846 1.0369 1.1998 2.7580 2.9391 3.2110 2.9076 3.6499 3.0566 6.7578 1.7999 4.4243 1.7336 2.6884 1.2024 1.3110 1.4591 1.4845 1.3924 3.6238 3.1790 1.5674 1.7191 2.5571 1.6671 1.4503 1.6901 2.6143 1.3307 2.9883 1.2776 1.1933 1.2031 2.0105 2.0017 1.0494 1.0459 1.0494 1.0944 5.3392 5.8633 1.0350 1.0365 1.0830 1.1000 1.0991 1.1007 1.0999 1.0907 1.0873 1.0919 1.0999 0.0032 0.0272 0.0499 0.0277 0.0456 0.1405 0.1526 0.2997 0.3463 0.6347 0.5743 1.5119 0.5577 1.4734 0.6858 1.2447 0.5934 0.6621 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