Gaussian 09 GINC-KIMIK2021 CBGUSER 000081595 EM64L-G09RevD.01 13-Jun-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 136.1097 0 1 AuxInfo=1/0/N:10,8,9,4,5,11,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s4;s5;s8s9;s2s6;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12259.inp" -scrdir="/scratch/" chk=000081595.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 000081595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 3 6 7 7 11 4 5 8 12 9 13 11 14 15 10 16 10 17 18 19 1.3828 1.3717 1.3724 1.3145 1.3724 1.3949 1.395 1.3948 1.0847 1.3949 1.0847 1.3751 1.0802 1.081 1.3949 1.0861 1.3949 1.0861 1.086 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 7 1 1 4 3 3 8 3 3 9 1 1 11 1 1 2 4 4 10 5 5 10 8 8 9 2 2 6 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 11 4 5 5 8 12 12 9 13 13 11 14 14 2 15 15 10 16 16 10 17 17 9 18 18 6 19 19 126.6183 126.5332 106.8485 104.7532 119.9931 120.0133 119.9935 120.0119 123.3521 116.636 119.9946 123.3861 116.6193 105.13 124.8866 129.9834 112.1001 124.689 123.2109 119.9931 120.0617 119.9452 120.0028 120.0517 119.9455 120.0042 119.9982 119.9976 111.1684 121.288 127.5437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 3 3 7 7 3 3 6 6 11 11 7 7 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 1 1 14 14 4 4 16 16 5 5 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 3 3 3 3 6 6 6 6 7 7 7 7 7 7 11 11 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 4 5 4 5 11 14 11 14 2 15 2 15 1 15 6 19 8 12 8 12 9 13 9 13 10 16 10 16 10 17 10 17 2 19 2 19 9 18 9 18 8 18 8 18 -0.0089 179.8343 -179.8907 -0.0475 -179.9103 0.0971 -0.0095 179.9979 179.8843 -0.0942 -0.0166 -179.9951 0.035 -179.9861 -0.0413 179.9872 179.8527 -0.1323 0.0095 -179.9755 -179.8479 0.1362 -0.0047 179.9794 -0.0142 -179.9961 179.9718 -0.0101 0.0047 179.9873 -179.9805 0.0021 0.0317 -179.999 -179.9762 -0.007 0.0142 -179.992 179.9961 -0.0101 -0.0095 179.9967 -179.9921 0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3258 LenP2D= 11898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.00D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01919 0.02019 0.02081 0.02148 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02206 0.02298 0.02324 0.02420 0.13812 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16071 0.21949 0.22001 0.22993 0.23353 0.24966 0.24999 0.29095 0.35238 0.35264 0.35312 0.35437 0.35623 0.35872 0.35971 0.36476 0.42172 0.42795 0.43588 0.44802 0.46471 0.46479 0.46523 0.46935 0.49284 0.50569 0.52445 0.62812 RFO step: Lambda=-5.26160283D-05 EMin= 1.91908619D-02 1 2 3 0.00181414 0.00000334 0.00000000 0.00000289 0.00000098 0.00000098 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 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 2.71107 2.66257 2.65904 2.53910 2.65755 2.68050 2.68112 2.66689 2.06780 2.66587 2.06815 2.63392 2.05072 2.05077 2.67170 2.07016 2.67253 2.07010 2.06943 2.05460 2.21285 2.21684 1.85349 1.83469 2.10304 2.10182 2.07832 2.09973 2.10957 2.07388 2.09889 2.11055 2.07374 1.84861 2.15481 2.27976 1.95402 2.15906 2.17010 2.10567 2.08030 2.09721 2.10664 2.07945 2.09710 2.07712 2.10311 2.10296 1.93397 2.11861 2.23061 -0.00104 3.14067 3.14127 -0.00020 -3.14122 0.00062 -0.00023 -3.14157 3.14097 -0.00072 -0.00002 3.14147 0.00026 -3.14123 -0.00041 3.14145 3.14158 -0.00018 -0.00013 3.14130 -3.14159 0.00008 0.00012 -3.14140 0.00002 3.14158 -3.14141 0.00015 -0.00001 3.14156 3.14151 -0.00011 0.00040 -3.14148 -3.14147 -0.00016 0.00009 -3.14153 -3.14147 0.00010 -0.00009 3.14152 3.14152 -0.00005 0.00066 0.00090 -0.00124 0.00019 0.00024 -0.00049 -0.00022 -0.00064 -0.00046 -0.00069 -0.00053 -0.00165 -0.00055 -0.00011 -0.00084 -0.00012 -0.00082 -0.00010 -0.00027 0.00012 0.00060 0.00051 -0.00111 0.00054 -0.00022 0.00008 0.00014 -0.00024 -0.00022 0.00047 -0.00019 -0.00026 0.00045 0.00154 -0.00123 -0.00032 0.00027 -0.00052 0.00025 0.00011 -0.00002 -0.00009 0.00002 0.00006 -0.00008 0.00017 -0.00008 -0.00009 -0.00124 0.00021 0.00104 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 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 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 -0.00059 0.00011 -0.00084 0.00012 0.00016 0.00032 -0.00022 0.00033 -0.00026 0.00037 -0.00033 -0.00010 -0.00016 -0.00012 -0.00015 -0.00012 0.00001 0.00007 0.00050 0.00024 -0.00074 0.00106 0.00023 0.00065 -0.00088 0.00054 0.00060 -0.00114 0.00055 0.00062 -0.00116 0.00119 0.00021 -0.00140 -0.00007 0.00040 -0.00034 -0.00006 0.00039 -0.00033 -0.00007 0.00040 -0.00033 -0.00009 0.00003 0.00005 -0.00145 0.00099 0.00046 0.00002 -0.00005 0.00006 -0.00001 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00004 -0.00002 0.00005 0.00002 -0.00007 -0.00006 0.00000 0.00001 0.00007 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00159 0.00153 -0.00115 0.00010 0.00218 -0.00118 -0.00072 -0.00194 -0.00077 -0.00204 -0.00089 -0.00385 -0.00078 -0.00010 -0.00143 -0.00008 -0.00140 -0.00004 -0.00074 0.00017 0.00137 0.00156 -0.00294 0.00023 -0.00138 -0.00111 0.00250 -0.00200 -0.00272 0.00472 -0.00174 -0.00297 0.00472 0.00375 -0.00612 0.00237 0.00131 -0.00365 0.00234 0.00046 -0.00074 0.00028 0.00014 -0.00040 0.00026 0.00065 -0.00029 -0.00036 -0.00235 -0.00176 0.00411 0.00006 0.00011 -0.00038 -0.00033 0.00001 -0.00040 0.00038 -0.00003 0.00054 0.00024 0.00017 -0.00013 -0.00063 -0.00033 0.00089 0.00034 0.00011 0.00019 0.00006 0.00014 -0.00013 -0.00026 -0.00008 -0.00021 0.00003 0.00001 -0.00005 -0.00007 0.00001 0.00002 0.00013 0.00014 -0.00079 -0.00021 -0.00034 0.00025 -0.00010 -0.00005 -0.00008 -0.00003 0.00008 0.00003 0.00008 0.00002 0.00141 0.00153 -0.00174 0.00021 0.00134 -0.00106 -0.00057 -0.00162 -0.00099 -0.00171 -0.00115 -0.00348 -0.00111 -0.00020 -0.00159 -0.00020 -0.00156 -0.00015 -0.00073 0.00024 0.00187 0.00180 -0.00367 0.00128 -0.00116 -0.00046 0.00162 -0.00146 -0.00212 0.00358 -0.00120 -0.00236 0.00356 0.00495 -0.00592 0.00097 0.00124 -0.00325 0.00201 0.00040 -0.00034 -0.00006 0.00007 0.00000 -0.00007 0.00056 -0.00025 -0.00031 -0.00380 -0.00077 0.00457 0.00008 0.00006 -0.00032 -0.00034 0.00007 -0.00037 0.00040 -0.00003 0.00052 0.00020 0.00018 -0.00014 -0.00067 -0.00035 0.00094 0.00036 0.00004 0.00013 0.00006 0.00015 -0.00006 -0.00019 -0.00008 -0.00021 0.00002 0.00001 -0.00006 -0.00007 0.00001 0.00001 0.00014 0.00014 -0.00084 -0.00021 -0.00036 0.00026 -0.00009 -0.00004 -0.00008 -0.00003 0.00008 0.00003 0.00008 0.00003 2.71248 2.66410 2.65730 2.53931 2.65889 2.67943 2.68056 2.66528 2.06681 2.66416 2.06700 2.63044 2.04962 2.05057 2.67011 2.06996 2.67097 2.06994 2.06870 2.05484 2.21472 2.21865 1.84982 1.83597 2.10189 2.10135 2.07994 2.09828 2.10745 2.07746 2.09770 2.10820 2.07729 1.85356 2.14889 2.28073 1.95526 2.15581 2.17211 2.10607 2.07996 2.09716 2.10670 2.07945 2.09703 2.07768 2.10285 2.10265 1.93017 2.11784 2.23518 -0.00096 3.14073 3.14095 -0.00055 -3.14115 0.00026 0.00018 3.14159 3.14149 -0.00052 0.00016 3.14133 -0.00042 -3.14159 0.00053 -3.14138 -3.14156 -0.00005 -0.00006 3.14145 3.14154 -0.00011 0.00004 3.14158 0.00005 -3.14159 -3.14147 0.00008 0.00000 3.14157 -3.14154 0.00003 -0.00044 3.14149 3.14135 0.00010 -0.00001 -3.14158 -3.14155 0.00006 -0.00002 3.14155 -3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001654 0.000448 0.007419 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.850240e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 3 6 7 7 11 4 5 8 12 9 13 11 14 15 10 16 10 17 18 19 1.4346 1.409 1.4071 1.3436 1.4063 1.4185 1.4188 1.4113 1.0942 1.4107 1.0944 1.3938 1.0852 1.0852 1.4138 1.0955 1.4142 1.0954 1.0951 1.0872 -DE/DX = 0.0007|-DE/DX = 0.0009|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0017|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 3 3 6 7 1 1 4 3 3 8 3 3 9 1 1 11 1 1 2 4 4 10 5 5 10 8 8 9 2 2 6 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 11 4 5 5 8 12 12 9 13 13 11 14 14 2 15 15 10 16 16 10 17 17 9 18 18 6 19 19 126.7871 127.0157 106.1971 105.1199 120.4956 120.4252 119.0792 120.3059 120.8697 118.8244 120.2577 120.9259 118.8164 105.9178 123.4617 130.6206 111.9571 123.705 124.3379 120.6458 119.1927 120.1615 120.7013 119.1437 120.155 119.0101 120.4992 120.4907 110.8081 121.3874 127.8045 -DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0015|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = 0.001 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 6 6 7 7 3 3 7 7 3 3 6 6 11 11 7 7 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 1 1 14 14 4 4 16 16 5 5 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 3 3 3 3 6 6 6 6 7 7 7 7 7 7 11 11 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 4 5 4 5 11 14 11 14 2 15 2 15 1 15 6 19 8 12 8 12 9 13 9 13 10 16 10 16 10 17 10 17 2 19 2 19 9 18 9 18 8 18 8 -0.0596 179.947 179.9817 -0.0117 -179.9787 0.0356 -0.0131 180.0013 179.9644 -0.0414 -0.0012 179.993 0.0147 -179.9795 -0.0233 -180.0084 -180.0008 -0.0101 -0.0073 179.9834 180.0003 0.0047 0.0068 180.0112 0.0014 -180.0006 -179.9894 0.0085 -0.0005 179.9982 -180.0048 -0.0061 0.0228 180.0067 180.007 -0.0091 0.0049 -179.9965 -179.993 0.0056 -0.0054 179.996 -180.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:10,8,9,4,5,11,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s4;s5;s8s9;s2s6;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.229148 0.000000 1.382816 3.558310 0.000000 2.405522 4.617755 1.394930 0.000000 2.405853 4.193055 1.395030 2.416096 0.000000 1.371748 2.266575 2.461051 2.900336 3.706017 0.000000 1.372435 1.314539 2.460744 3.705887 2.899514 2.203769 0.000000 3.679121 5.907975 2.416133 1.394813 2.789964 4.294515 4.874741 0.000000 3.679314 5.582335 2.416096 2.789700 1.394913 4.874983 4.293794 2.416095 0.000000 4.172643 6.310555 2.789829 2.415873 2.416094 5.110708 5.110198 1.394894 1.394913 0.000000 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3.436190 4.709079 4.366481 0.000000 2.202040 3.366271 2.876783 2.790166 4.277373 1.085195 3.294137 4.148823 5.261084 5.222833 2.256068 2.107367 4.817979 0.000000 2.202810 2.151288 2.883246 4.283073 2.799027 3.295459 1.085218 5.269301 4.157686 5.231865 3.236315 4.821123 2.117544 4.297656 0.000000 4.642670 6.907788 3.440838 2.167914 3.915665 5.055860 5.947023 1.095480 3.434033 2.180657 6.436337 2.473138 5.009889 4.580280 6.304694 0.000000 4.641055 6.399759 3.439941 3.914501 2.166869 5.945666 5.057644 3.433890 1.095448 2.180954 6.847716 5.008556 2.471718 6.296768 4.589015 4.346615 0.000000 5.377437 7.561616 3.942800 3.447646 3.447903 6.323051 6.324796 2.183947 2.184251 1.095095 7.550214 4.337652 4.337698 6.237362 6.246427 2.520007 2.520180 0.000000 3.299697 2.180028 4.665709 5.229400 5.761172 2.232179 3.216890 6.640622 7.064819 7.454163 1.087249 4.807061 5.792412 2.766998 4.228112 7.243986 7.927700 8.536946 0.000000 3.4868580 0.6875306 0.5742929 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= 124 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3241 LenP2D= 11801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.462729272190 -456.478896746639 -0.016167474449 -456.581886972592 -0.102990225952 -456.598949507805 -0.017062535214 -456.619034082163 -0.020084574357 -456.619980159520 -0.000946077357 -456.620012425180 -0.000032265660 -456.620025059537 -0.000012634357 -456.619951935329 0.000073124208 -456.619951965147 -0.000000029819 -456.619952121524 -0.000000156377 -456.619952185121 -0.000000063597 -456.619952193440 -0.000000008319 -456.619952193821 -0.000000000381 -456.619952193897 -0.000000000075 -456.619952193896 0.000000000001 -456.619952194 16 4.552214456627e+02 -2.157465711647e+03 6.974810987357e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47998047e+00 5.20914646e-01 5.08226910e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001302187 -0.002874979 0.000094003 0.028849213 -0.014223107 0.000048759 -0.011851863 -0.000151420 -0.000156260 -0.007899567 0.014528436 0.000043185 -0.008509172 -0.015206957 0.000041721 0.007620008 0.024691685 0.000040566 -0.010319251 -0.033269293 -0.000001137 -0.003701974 0.004673518 0.000008112 -0.002788140 -0.004919476 0.000014842 -0.016438585 0.000102334 -0.000006697 0.023793663 0.023677392 -0.000118514 0.007006385 0.002875739 0.000012487 0.006970457 -0.002636759 0.000003682 -0.001741044 0.001339910 0.000003700 -0.002989736 -0.001625991 0.000001773 -0.002390502 0.005523509 -0.000000132 -0.002204507 -0.005613057 0.000001212 -0.006483981 -0.000075293 -0.000019958 0.004380784 0.003183809 -0.000011343 0.033269293 0.009716222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -456.629772170845 -456.629909002885 -0.000136832040 -456.629881278656 0.000027724229 -456.629923360251 -0.000042081595 -456.629925182653 -0.000001822402 -456.629883204505 0.000041978149 -456.629883360542 -0.000000156037 -456.629883330336 0.000000030206 -456.629883402153 -0.000000071817 -456.629883407207 -0.000000005054 -456.629883407381 -0.000000000175 -456.629883407436 -0.000000000054 -456.629883407441 -0.000000000005 -456.629883407 13 4.543764442701e+02 -2.134701501539e+03 6.866581090250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -14.075052 -13.991387 -9.973719 -9.955366 -9.937367 -9.925942 -9.925902 -9.924831 -9.924638 -9.920186 -9.920024 -0.945605 -0.833197 -0.782586 -0.703322 -0.694592 -0.674851 -0.591778 -0.576644 -0.531083 -0.526676 -0.514521 -0.458595 -0.428232 -0.421284 -0.405917 -0.401492 -0.392164 -0.388526 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15.955479 1.820587 1.873408 1.664319 1.661850 1.687744 1.732519 1.688341 1.477157 1.612466 1.521760 1.156206 1.244189 1.354595 1.331856 1.187187 1.365099 1.422303 1.327996 1.431916 1.015588 1.419912 1.384014 1.324294 1.132505 1.401711 1.937945 1.317259 1.479568 1.373041 1.740971 1.739114 1.319068 1.817232 1.385009 1.327119 1.586700 1.139562 1.344723 1.536306 1.415253 1.642554 1.046418 1.494537 1.285943 1.278198 1.512590 1.278128 1.301670 1.290358 1.288094 1.139616 1.482865 1.347753 1.356971 1.799493 1.376221 1.923605 1.651039 2.030581 1.606128 1.454560 2.124630 1.745122 2.164817 1.494138 2.465137 1.814810 2.343919 1.508113 1.503776 3.020651 2.109750 2.475289 2.552157 2.748106 2.069889 2.040394 2.799824 2.193193 2.183899 2.154494 2.707374 2.172904 2.496512 2.688752 2.377375 2.881066 2.898990 2.799278 2.751404 2.881159 3.019364 2.733604 2.977479 2.869400 2.630336 2.589405 2.624716 2.847980 2.842734 3.068615 3.695247 2.955450 3.775772 57.409635 57.400597 57.399048 57.408011 57.406422 57.392226 57.395265 57.396817 57.381480 80.071002 80.069765 4.543764442701D+02 PT268.500S 2017-06-13T07:28:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.165046 -0.044094 0.496319 -0.359968 -0.340787 -0.182865 -0.249857 -0.244256 -0.242529 -0.244874 -0.366802 0.235182 0.234819 0.253429 0.253255 0.236697 0.237027 0.238526 0.255825 0.00000 -9.92594 -9.92590 -9.92483 -9.92464 -9.92019 -9.92002 -0.94560 -0.83320 -0.78259 -0.70332 -0.69459 -0.67485 -0.59178 -0.57664 -0.53108 -0.52668 -0.51452 -0.45860 -0.42823 -0.42128 -0.40592 -0.40149 -0.39216 -0.38853 -0.36911 -0.34112 -0.33522 -0.32061 -0.28055 -0.24532 -0.22211 -0.21694 -0.20883 -0.06817 -0.05640 -0.00641 0.01509 0.06221 0.09218 0.09690 0.09862 0.11711 0.11987 0.12649 0.13952 0.14309 0.16727 0.18117 0.18343 0.21035 0.23790 0.24039 0.24070 0.25113 0.27505 0.27855 0.28464 0.28768 0.29178 0.32426 0.33115 0.33697 0.34830 0.35052 0.36637 0.36891 0.36995 0.38729 0.38967 0.40907 0.41167 0.41991 0.42291 0.42900 0.43140 0.46021 0.48188 0.48473 0.53458 0.56637 0.59204 0.60599 0.60752 0.61351 0.63027 0.63609 0.64001 0.69175 0.71913 0.78213 0.81903 0.85366 0.88573 0.90255 0.93346 0.94973 0.95667 0.98987 1.02604 1.03991 1.07172 1.11937 1.13568 1.22406 1.27210 1.29745 1.33997 1.40793 1.47951 1.51284 22.25804 22.40568 22.47047 22.53072 22.53890 22.61661 22.64781 22.66512 22.75461 31.46812 31.52852 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 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 -14.07505 -13.99139 -9.97372 -9.95537 -9.93737 -9.92594 -9.92590 -9.92483 -9.92464 -9.92019 -9.92002 -0.94560 -0.83320 -0.78259 -0.70332 -0.69459 -0.67485 -0.59178 -0.57664 -0.53108 -0.52668 -0.51452 -0.45860 -0.42823 -0.42128 -0.40592 -0.40149 -0.39216 -0.38853 -0.36911 -0.34112 -0.33522 -0.32061 -0.28055 -0.24532 -0.22211 -0.21694 -0.20883 -0.06817 -0.05640 -0.00641 0.01509 0.06221 0.09218 0.09690 0.09862 0.11711 0.11987 0.12649 0.13952 0.14309 0.16727 0.18117 0.18343 0.21035 0.23790 0.24039 0.24070 0.25113 0.27505 0.27855 0.28464 0.28768 0.29178 0.32426 0.33115 0.33697 0.34830 0.35052 0.36637 0.36891 0.36995 0.38729 0.38967 0.40907 0.41167 0.41991 0.42291 0.42900 0.43140 0.46021 0.48188 0.48473 0.53458 0.56637 0.59204 0.60599 0.60752 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0.39412 -0.34311 0.76249 0.00345 -0.97428 0.63013 1.14664 0.93365 0.10916 -1.60876 0.20092 -0.08025 0.13444 0.12695 -0.43358 0.88792 -1.87049 0.37418 -0.92642 -1.43620 0.36704 2.41571 1.96197 0.73568 -0.22680 -0.32205 -0.29379 2.19936 -0.00833 -0.06380 -0.13604 0.00351 -0.02486 0.00676 -0.00667 0.03014 0.00016 0.02860 -0.09499 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15923 0.83099 0.83448 0.71451 0.98553 0.99300 1.10700 0.09396 0.08748 0.41835 1.15988 0.83026 0.89489 0.77103 1.05552 0.98252 0.85206 0.17271 0.06573 0.29995 1.17438 0.81415 0.76780 0.29284 0.80414 0.95724 0.81558 -0.08032 -0.22290 0.19922 1.17434 0.81412 0.75019 0.53477 0.92515 0.91969 0.78372 0.06516 0.12593 0.25239 1.17434 0.81412 0.74986 0.54292 0.92619 0.91961 0.78314 0.05133 0.11912 0.24970 1.17433 0.81430 0.76104 0.42377 0.87547 0.87924 0.85576 0.00130 0.11298 0.26440 1.17436 0.81432 0.77647 0.41626 0.83612 0.90400 0.84459 0.11014 0.09892 0.22823 1.17442 0.81412 0.75599 0.53433 0.91633 0.93738 0.74832 0.01853 0.08524 0.24120 1.17442 0.81413 0.75625 0.53265 0.91617 0.93799 0.74827 0.01248 0.09097 0.24104 1.17441 0.81418 0.75519 0.53208 0.94073 0.90622 0.75938 0.14727 -0.02842 0.24483 1.17438 0.81425 0.76143 0.50904 0.94511 0.84236 0.81273 0.14905 0.07925 0.25015 0.51644 0.25516 0.51585 0.25657 0.51237 0.23849 0.51425 0.23519 0.51530 0.25352 0.51525 0.25325 0.51486 0.25004 0.51367 0.23296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.224535 -0.084542 0.477884 -0.345468 -0.330310 -0.162594 -0.203419 -0.225863 -0.224360 -0.245868 -0.337744 0.228401 0.227576 0.249147 0.250553 0.231175 0.231496 0.235105 0.253368 0.00000 -1.50407995e+00 5.25032804e-01 -1.39811561e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8230 1.3345 -0.0004 4.0492 -69.4113 -54.3879 -69.8725 6.6682 0.0008 -0.0031 -4.8541 10.1693 -5.3153 6.6682 0.0008 -0.0031 -70.4250 -0.2444 0.0675 -8.2641 28.6258 -0.0065 3.9193 -1.3824 0.0192 -0.0070 -2020.7351 -411.7591 -76.5828 116.0047 -0.1262 0.6056 0.0137 -0.1648 0.0394 -396.0024 -390.3070 -103.4977 0.0066 -0.0429 -4.8561 0 -456.6298834 5.394E-9 7.222E-4 -3.6088679,7.560628,-3.9517601,4.9576116,0.000574,-0.0022884 C01 [X(C9H8N2)] -1.50408 0.5250328 -0.0001398 @ -0.001193363 -0.001119311 -0.000031448 -0.000618099 0.000003299 0.000053129 -0.001141058 0.000001495 0.000018374 -0.000346214 0.000517368 0.000005350 -0.000621464 -0.000672033 0.000004114 0.003119284 -0.001635519 0.000042363 0.000158274 0.001056750 -0.000013980 0.000183065 -0.000910184 -0.000002078 0.000224609 0.000785742 -0.000001932 0.000635319 0.000043170 -0.000000209 -0.000578723 0.002579616 -0.000049229 0.000075967 -0.000561148 -0.000005013 0.000043073 0.000635491 -0.000007905 -0.000226466 -0.000673018 -0.000002375 -0.000321280 0.000231425 -0.000006914 0.000025539 -0.000122348 -0.000000862 -0.000007575 0.000117892 0.000000349 0.000272462 -0.000003775 0.000001999 0.000316650 -0.000274912 -0.000003732 136.1097 AuxInfo=1/0/N:10,8,9,4,5,11,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s4;s5;s8s9;s2s6;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000081595 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,8,9,4,5,11,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s4;s5;s8s9;s2s6;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10487.inp" -scrdir="/scratch/" chk=000081595-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 000081595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.003119 0.000723 0.008190 0.002669 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.412756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.0370674209 126 296 126 38 38 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,8,9,4,5,11,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s4;s5;s8s9;s2s6;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.280167 0.000000 1.434637 3.662082 0.000000 2.477012 4.740135 1.418458 0.000000 2.476429 4.321137 1.418789 2.445649 0.000000 1.408972 2.305008 2.542508 2.999687 3.809503 0.000000 1.407104 1.343634 2.543376 3.809486 3.001918 2.251931 0.000000 3.767864 6.047814 2.454377 1.411259 2.820241 4.410372 4.995389 0.000000 3.766646 5.725767 2.453603 2.819110 1.410717 4.993847 4.412007 2.436851 0.000000 4.282343 6.473316 2.847706 2.454499 2.455084 5.249072 5.250825 1.413804 1.414240 0.000000 2.237209 1.406315 3.636083 4.340921 4.682482 1.393810 2.183764 5.741790 6.002538 6.459558 0.000000 2.724167 4.795074 2.191373 1.094232 3.445975 2.689107 4.131262 2.162879 3.913120 3.435615 4.082233 0.000000 2.724136 4.027684 2.192421 3.446463 1.094417 4.133107 2.693064 3.914420 2.162457 3.436190 4.709078 4.366481 0.000000 2.202039 3.366271 2.876783 2.790165 4.277373 1.085195 3.294136 4.148823 5.261083 5.222833 2.256068 2.107366 4.817978 0.000000 2.202811 2.151288 2.883246 4.283073 2.799027 3.295459 1.085219 5.269301 4.157686 5.231866 3.236315 4.821123 2.117544 4.297656 0.000000 4.642670 6.907788 3.440838 2.167914 3.915666 5.055859 5.947023 1.095480 3.434034 2.180657 6.436336 2.473138 5.009889 4.580280 6.304694 0.000000 4.641055 6.399759 3.439941 3.914502 2.166869 5.945666 5.057644 3.433891 1.095448 2.180953 6.847715 5.008556 2.471718 6.296768 4.589016 4.346615 0.000000 5.377437 7.561616 3.942801 3.447646 3.447903 6.323051 6.324797 2.183947 2.184252 1.095095 7.550213 4.337652 4.337699 6.237361 6.246428 2.520007 2.520181 0.000000 3.299697 2.180029 4.665709 5.229400 5.761172 2.232180 3.216890 6.640622 7.064819 7.454164 1.087249 4.807061 5.792411 2.766998 4.228112 7.243986 7.927701 8.536947 0.000000 C9H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,8,9,4,5,11,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19NN2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s1;s1s2;s4;s5;s8s9;s2s6;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 3.4868575 0.6875306 0.5742929 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= 3403 NPrTT= 17646 LenC2= 3241 LenP2D= 11801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.481935956520 -456.476656088771 0.005279867748 -456.592373457946 -0.115717369174 -456.610921966737 -0.018548508791 -456.628535784996 -0.017613818259 -456.629865337846 -0.001329552851 -456.629916994973 -0.000051657127 -456.629929593128 -0.000012598155 -456.629881499217 0.000048093912 -456.629881511818 -0.000000012601 -456.629881673184 -0.000000161366 -456.629881734431 -0.000000061247 -456.629881744760 -0.000000010328 -456.629881745247 -0.000000000488 -456.629881745343 -0.000000000095 -456.629881745353 -0.000000000010 -456.629881745 16 4.543764526254e+02 -2.134701515717e+03 6.866581139251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33065234. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.57D-15 1.67D-09 XBig12= 3.76D+02 1.10D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 7.28D+01 2.38D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 5.51D-01 1.11D-01. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 4.37D-04 2.94D-03. 43 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 6.37D-08 2.46D-05. 10 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 6.81D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 9.26D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.614 -0.903 108.797 0.001 0.001 42.711 312.335 6.099 235.272 0.002 0.002 62.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.200S 2017-06-13T07:32:10.000+02:00 -14.07505 -13.99139 -9.97372 -9.95537 -9.93737 -9.92594 -9.92590 -9.92483 -9.92464 -9.92019 -9.92002 -0.94560 -0.83320 -0.78259 -0.70332 -0.69459 -0.67485 -0.59178 -0.57664 -0.53108 -0.52668 -0.51452 -0.45860 -0.42823 -0.42128 -0.40592 -0.40149 -0.39216 -0.38853 -0.36911 -0.34112 -0.33522 -0.32061 -0.28055 -0.24532 -0.22211 -0.21694 -0.20883 -0.06817 -0.05640 -0.00641 0.01509 0.06221 0.09218 0.09690 0.09863 0.11711 0.11987 0.12649 0.13952 0.14309 0.16727 0.18117 0.18343 0.21035 0.23790 0.24039 0.24070 0.25113 0.27505 0.27855 0.28464 0.28768 0.29178 0.32426 0.33114 0.33697 0.34830 0.35052 0.36637 0.36891 0.36995 0.38729 0.38967 0.40907 0.41167 0.41991 0.42292 0.42900 0.43140 0.46021 0.48188 0.48473 0.53458 0.56637 0.59204 0.60599 0.60752 0.61351 0.63027 0.63609 0.64001 0.69175 0.71913 0.78213 0.81903 0.85366 0.88573 0.90255 0.93346 0.94973 0.95667 0.98987 1.02605 1.03991 1.07172 1.11937 1.13568 1.22406 1.27210 1.29744 1.33997 1.40793 1.47951 1.51285 22.25804 22.40568 22.47047 22.53072 22.53890 22.61661 22.64781 22.66512 22.75461 31.46812 31.52852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.224529 -0.084539 0.477884 -0.345530 -0.330248 -0.162595 -0.203421 -0.225857 -0.224366 -0.245868 -0.337746 0.228415 0.227562 0.249147 0.250552 0.231173 0.231497 0.235104 0.253366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.224529 -0.084539 0.477884 -0.117115 -0.102686 0.086551 0.047131 0.005316 0.007131 -0.010764 -0.084380 0.00000 1.49875459e+00 5.40013951e-01 -1.76695389e-04 1.64614209e+02 -9.03464632e-01 1.08797219e+02 1.03683247e-03 8.95057688e-04 4.27106208e+01 -62.1723 -8.5705 -6.8735 0.0005 0.0007 0.0009 25.1072 109.2760 192.2225 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 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 -62.0525 109.1898 192.2167 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