Gaussian 09 GINC-KIMIK2105 DGARAY Auto-generated custom job for Py_Methanol EM64L-G09RevD.01 17-Nov-2020 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) 27 27 C1[X(C5H5N)] C1[X(C5H5N)] RwB97XD 6-311G(d,p) FOpt #p opt=(maxstep=5) freq WB97XD 6-311G(d,p) scrf(smd,solvent=Methanol) 74.06020000000001 0 1 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18094.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB chk=Py_Methanol.chk #p opt=(maxstep=5) freq WB97XD 6-311G(d,p) scrf(smd,solvent=Methanol) 1/8=5,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=3,74=-58/1,2,3 4//1 5/5=2,38=5,53=3/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=3,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 7//1,2,3,16 1/8=5,14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Auto-generated custom job for Py_Methanol 1 2 3 4 5 6 7 8 9 10 11 14 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 5 5 6 2 6 3 7 4 8 5 9 6 10 11 1.3342 1.3342 1.3894 1.0866 1.3885 1.0834 1.3885 1.0845 1.3894 1.0834 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 117.3074 123.5893 116.1928 120.2179 118.4659 120.1986 121.3355 118.5823 120.7085 120.7092 118.4658 121.3357 120.1984 123.5893 116.1926 120.2181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 2 2 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 7 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 0.0001 -179.9998 -0.0004 -179.9998 0.0001 -179.9998 -180.0 0.0001 -0.0001 179.9999 179.9999 -0.0001 -0.0002 179.9998 179.9998 -0.0002 0.0005 179.9999 -179.9995 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 5.00e-02 1.00e-07 1.00e-06 57 100 0.10000e-02 0.10000e-05 F 206.6704241014 138 232 144 21 21 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 11 11 11 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. NBasis= 138 RedAO= T EigKep= 5.41D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Berny optimization. local minimum Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02234 0.02235 0.02237 0.02241 0.02272 0.02324 0.02349 0.02490 0.15755 0.16000 0.16000 0.16000 0.16570 0.21217 0.22000 0.22385 0.35195 0.35214 0.35464 0.35586 0.35587 0.43105 0.44679 0.47320 0.47546 0.56112 0.57646 -3.27583147e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.52397 2.52397 2.62487 2.05326 2.62422 2.04750 2.62422 2.04954 2.62487 2.04750 2.05326 2.04594 2.15731 2.02975 2.09613 2.06817 2.09707 2.11794 2.06948 2.10685 2.10685 2.06817 2.11794 2.09707 2.15731 2.02975 2.09613 0.00000 3.14159 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00009 0.00009 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00024 0.00011 -0.00009 -0.00002 0.00006 -0.00005 -0.00001 -0.00011 0.00005 0.00005 0.00006 -0.00001 -0.00005 0.00011 -0.00009 -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 0.00000 0.00000 0.00000 0.00000 0.00020 0.00020 -0.00006 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00006 0.00001 0.00000 -0.00010 0.00002 0.00013 -0.00015 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00006 0.00002 0.00013 -0.00015 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 0.00011 0.00011 -0.00005 -0.00008 -0.00010 0.00001 -0.00010 -0.00002 -0.00005 0.00001 -0.00008 -0.00099 0.00053 -0.00055 0.00002 0.00025 -0.00027 0.00002 -0.00057 0.00028 0.00028 0.00025 0.00002 -0.00027 0.00053 -0.00055 0.00002 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 0.00001 -0.00001 0.00001 -0.00001 0.00031 0.00031 -0.00011 -0.00008 -0.00008 0.00002 -0.00008 -0.00001 -0.00011 0.00002 -0.00008 -0.00109 0.00055 -0.00042 -0.00013 0.00029 -0.00033 0.00004 -0.00058 0.00029 0.00029 0.00029 0.00004 -0.00033 0.00055 -0.00042 -0.00013 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 0.00001 -0.00001 0.00001 -0.00001 2.52428 2.52428 2.62477 2.05318 2.62414 2.04752 2.62414 2.04952 2.62477 2.04752 2.05318 2.04484 2.15786 2.02933 2.09600 2.06846 2.09675 2.11798 2.06890 2.10714 2.10714 2.06846 2.11798 2.09675 2.15786 2.02933 2.09600 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000057 0.001212 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.518535e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 5 5 6 2 6 3 7 4 8 5 9 6 10 11 1.3356 1.3356 1.389 1.0865 1.3887 1.0835 1.3887 1.0846 1.389 1.0835 1.0865 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 117.2234 123.6046 116.296 120.0994 118.4975 120.1534 121.3491 118.5725 120.7137 120.7139 118.4974 121.3492 120.1534 123.6046 116.2959 120.0995 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 2 2 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 7 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 -0.0001 -180.0002 0.0002 -180.0002 -0.0001 -180.0 180.0001 0.0001 0.0 180.0 180.0 0.0 0.0001 180.0001 180.0001 0.0 -0.0002 180.0002 -180.0002 -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 Grimme-D2 -0.0034257173 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Methanol 32.613000 1.765709 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.334160 0.000000 2.400334 1.389434 0.000000 2.791490 2.386960 1.388510 0.000000 2.400335 2.715055 2.387607 1.388509 0.000000 1.334161 2.278849 2.715054 2.386958 1.389433 0.000000 2.059198 1.086552 2.151919 3.378427 3.801264 3.248413 0.000000 3.366829 2.149104 1.083406 2.160177 3.382933 3.797536 2.481240 0.000000 3.875983 3.379796 2.154541 1.084493 2.154549 3.379799 4.290001 2.505761 0.000000 3.366828 3.797538 3.382935 2.160179 1.083406 2.149101 4.883283 4.301577 2.505776 0.000000 2.059197 3.248412 3.801263 3.378427 2.151919 1.086553 4.112422 4.883282 4.290007 2.481238 0.000000 C5H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; 6.0735899 5.8638880 2.9834485 -14.42910 -10.31802 -10.31801 -10.30170 -10.29110 -10.29108 -1.04949 -0.90567 -0.86214 -0.72401 -0.72085 -0.61868 -0.56893 -0.55211 -0.51161 -0.49423 -0.48633 -0.44226 -0.37035 -0.34561 -0.34246 0.04059 0.05493 0.13742 0.16778 0.18063 0.20413 0.21828 0.22333 0.28951 0.35235 0.36775 0.36826 0.39264 0.42521 0.45978 0.46685 0.47485 0.50515 0.51407 0.51499 0.53114 0.53577 0.60385 0.61891 0.63425 0.63822 0.67331 0.69079 0.71313 0.74163 0.76550 0.77690 0.81845 0.82910 0.84069 0.85972 0.88893 0.91441 0.93606 1.02874 1.05182 1.08214 1.11204 1.14227 1.16601 1.19439 1.28309 1.31620 1.37502 1.41545 1.52122 1.54045 1.58039 1.62251 1.63313 1.66916 1.67401 1.67721 1.72995 1.79214 1.79684 1.86515 1.86919 1.87391 1.88849 1.97840 1.99184 2.01452 2.02895 2.05809 2.14386 2.17736 2.23660 2.26667 2.27638 2.35509 2.42356 2.46013 2.48919 2.53275 2.64068 2.64350 2.68726 2.70253 2.70582 2.71891 2.74053 2.76147 2.78779 2.84542 2.85787 2.86456 2.95123 3.03080 3.04414 3.05233 3.07395 3.24463 3.40178 3.50340 3.55521 3.59259 3.71540 3.80590 3.94398 4.08427 4.11195 4.13907 4.48590 4.49371 5.31553 23.75395 24.03674 24.13632 24.22764 24.28853 35.75819 1-A. 0.0000 3.0939 0.0000 3.0939 -27.4501 -35.7261 -37.7554 0.0000 0.0000 0.0000 6.1938 -2.0822 -4.1115 0.0000 0.0000 0.0000 0.0000 19.5764 0.0000 0.0001 -1.3275 0.0000 0.0000 -1.1117 0.0000 0.0000 -233.1766 -274.2810 -40.5420 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 -75.3902 -57.3315 -55.6732 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.335628 0.000000 2.401429 1.389024 0.000000 2.792892 2.387142 1.388676 0.000000 2.401429 2.715569 2.387772 1.388676 0.000000 1.335628 2.280338 2.715568 2.387141 1.389023 0.000000 2.061615 1.086536 2.150281 3.377762 3.801811 3.250897 0.000000 3.367760 2.148326 1.083489 2.160539 3.383291 3.798132 2.478181 0.000000 3.877460 3.379933 2.154808 1.084568 2.154810 3.379934 4.288905 2.506314 0.000000 3.367760 3.798132 3.383291 2.160539 1.083489 2.148325 4.883942 4.302216 2.506318 0.000000 2.061615 3.250896 3.801810 3.377762 2.150280 1.086536 4.116833 4.883941 4.288907 2.478180 0.000000 C5H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; 6.0687398 5.8620673 2.9818067 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= 144 144 144 144 144 MxSgAt= 11 MxSgA2= 11. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 206.6114137227 138 232 144 21 21 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 11 11 11 1.00e+00 60 F Grimme-D2 -0.0034262832 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Methanol 32.613000 1.765709 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. NBasis= 138 RedAO= T EigKep= 5.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -248.204972279358 -248.240262011403 -0.035289732045 -248.241766021490 -0.001504010087 -248.261424282330 -0.019658260840 -248.261449648978 -0.000025366648 -248.261459288119 -0.000009639141 -248.261459473697 -0.000000185577 -248.261459497168 -0.000000023471 -248.261459500422 -0.000000003254 -248.261459500652 -0.000000000230 -248.261459500670 -0.000000000018 -248.261459500675 -0.000000000004 -248.261459501 12 2.472912431320e+02 -9.905270572218e+02 2.883074974628e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=96149198. IVT= 82984 IEndB= 82984 NGot= 2952790016 MDV= 2860710161 LenX= 2860710161 LenY= 2860688984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.67451153e-06 1.21724518e+00 -1.28228547e-07 1 2 3 4 5 6 7 8 9 10 11 7 6 6 6 6 6 1 1 1 1 1 0.000000365 -0.001787080 0.000000467 -0.001167733 0.001003089 0.000000174 -0.000047446 -0.000453013 0.000000105 -0.000001002 0.000205695 -0.000000034 0.000048479 -0.000451887 0.000000270 0.001167381 0.001000939 -0.000001151 -0.000152598 0.000260307 -0.000000106 -0.000087289 -0.000044559 -0.000000093 0.000000686 0.000050075 -0.000000052 0.000086739 -0.000044397 0.000000160 0.000152417 0.000260832 0.000000260 0.001787080 0.000510150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -248.261463440652 -248.261466077795 -0.000002637143 -248.261466247261 -0.000000169467 -248.261466453757 -0.000000206495 -248.261466456748 -0.000000002991 -248.261466457203 -0.000000000455 -248.261466457235 -0.000000000032 -248.261466457238 -0.000000000003 -248.261466457237 0.000000000001 -248.261466457 9 2.472842227084e+02 -9.904038552499e+02 2.882503187872e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=96149198. IVT= 82984 IEndB= 82984 NGot= 2952790016 MDV= 2860710161 LenX= 2860710161 LenY= 2860688984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT210.900S 2020-11-17T10:18:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C H H H H H -0.359663 0.038151 -0.227287 -0.032516 -0.227286 0.038150 0.154719 0.152039 0.156935 0.152039 0.154719 0.00000 -14.42944 -10.31815 -10.31814 -10.30179 -10.29110 -10.29108 -1.04891 -0.90558 -0.86216 -0.72363 -0.72111 -0.61857 -0.56884 -0.55210 -0.51166 -0.49397 -0.48624 -0.44219 -0.37018 -0.34586 -0.34256 0.04027 0.05502 0.13739 0.16772 0.18063 0.20419 0.21834 0.22312 0.28905 0.35245 0.36769 0.36814 0.39278 0.42505 0.45978 0.46695 0.47466 0.50512 0.51401 0.51496 0.53124 0.53549 0.60389 0.61830 0.63416 0.63824 0.67314 0.69076 0.71282 0.74158 0.76528 0.77681 0.81857 0.82887 0.84046 0.85973 0.88872 0.91433 0.93547 1.02881 1.05174 1.08214 1.11211 1.14170 1.16594 1.19449 1.28260 1.31688 1.37441 1.41572 1.52099 1.54028 1.58006 1.62245 1.63305 1.66909 1.67395 1.67748 1.72858 1.79228 1.79696 1.86515 1.86907 1.87397 1.88849 1.97863 1.99168 2.01428 2.02906 2.05784 2.14361 2.17706 2.23621 2.26656 2.27615 2.35471 2.42344 2.46008 2.48867 2.53275 2.64006 2.64265 2.68741 2.70243 2.70577 2.71862 2.74048 2.76072 2.78757 2.84437 2.85783 2.86377 2.95093 3.02946 3.04190 3.05118 3.07379 3.24481 3.40199 3.50344 3.55495 3.59191 3.71391 3.80411 3.94326 4.08406 4.11173 4.13833 4.48541 4.49377 5.31365 23.75292 24.03483 24.13613 24.22794 24.28838 35.75577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C H H H H H -0.360561 0.038138 -0.227073 -0.032575 -0.227073 0.038137 0.154943 0.152064 0.156991 0.152064 0.154943 0.00000 -2.34206823e-06 1.22060197e+00 -4.10614434e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 3.1025 0.0000 3.1025 -27.4244 -35.7511 -37.7607 0.0000 0.0000 0.0000 6.2210 -2.1057 -4.1153 0.0000 0.0000 0.0000 0.0000 19.6494 0.0000 0.0000 -1.3350 0.0000 0.0000 -1.1035 0.0000 0.0000 -233.1274 -274.4714 -40.5513 0.0000 0.0001 0.0002 0.0000 0.0001 0.0000 -75.4645 -57.3658 -55.6914 0.0000 0.0000 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -248.2614665 3.107E-9 9.827E-5 4.6251457,-1.56551,-3.0596357,-0.0000244,0.0000005,0.0000016 C01 [X(C5H5N1)] 0.0000037 1.220602 0.0000004 0.000000320 -0.000394703 -0.000000243 -0.000021379 0.000244346 -0.000000254 0.000088524 -0.000067104 0.000000049 -0.000000304 0.000115631 0.000000036 -0.000088338 -0.000066963 -0.000000265 0.000020987 0.000243809 0.000000813 0.000040181 -0.000015773 0.000000136 -0.000014598 -0.000018352 -0.000000015 0.000000198 -0.000006932 0.000000023 0.000014533 -0.000018238 -0.000000029 -0.000040125 -0.000015723 -0.000000253 74.06020000000001 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 DGARAY Auto-generated custom job for Py_Methanol EM64L-G09RevD.01 27 C1[X(C5H5N)] RwB97XD 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; Auto-generated custom job for Py_Methanol Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 14 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 1 1 1 1 1 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Py_Methanol.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 5 5 6 2 6 3 7 4 8 5 9 6 10 11 1.3356 1.3356 1.389 1.0865 1.3887 1.0835 1.3887 1.0846 1.389 1.0835 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 117.2234 123.6046 116.296 120.0994 118.4975 120.1534 121.3491 118.5725 120.7137 120.7139 118.4974 121.3492 120.1534 123.6046 116.2959 120.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 2 2 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 7 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 -0.0001 179.9998 0.0002 179.9998 -0.0001 180.0 -179.9999 0.0001 0.0 -180.0 180.0 0.0 0.0001 -179.9999 -179.9999 0.0 -0.0002 -179.9998 179.9998 0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 5.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01648 0.01786 0.02362 0.02705 0.02985 0.03095 0.03752 0.04091 0.10556 0.11433 0.12046 0.13058 0.13424 0.19521 0.21066 0.23116 0.27207 0.35570 0.35643 0.36446 0.36666 0.36737 0.42999 0.44754 0.48772 0.51784 0.55997 Angle between quadratic step and forces= 16.27 degrees. 1 2 0.00031366 0.00000012 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.52397 2.52397 2.62487 2.05326 2.62422 2.04750 2.62422 2.04954 2.62487 2.04750 2.05326 2.04594 2.15731 2.02975 2.09613 2.06817 2.09707 2.11794 2.06948 2.10685 2.10685 2.06817 2.11794 2.09707 2.15731 2.02975 2.09613 0.00000 3.14159 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00009 0.00009 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00024 0.00011 -0.00009 -0.00002 0.00006 -0.00005 -0.00001 -0.00011 0.00005 0.00005 0.00006 -0.00001 -0.00005 0.00011 -0.00009 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00031 -0.00015 -0.00006 -0.00005 0.00002 -0.00005 -0.00005 -0.00015 0.00002 -0.00006 -0.00103 0.00050 -0.00046 -0.00004 0.00032 -0.00047 0.00016 -0.00061 0.00031 0.00030 0.00032 0.00016 -0.00047 0.00050 -0.00045 -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 0.00031 0.00031 -0.00015 -0.00006 -0.00005 0.00002 -0.00005 -0.00005 -0.00015 0.00002 -0.00006 -0.00103 0.00050 -0.00046 -0.00004 0.00032 -0.00047 0.00016 -0.00061 0.00031 0.00030 0.00032 0.00016 -0.00047 0.00050 -0.00045 -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 2.52428 2.52428 2.62472 2.05319 2.62417 2.04752 2.62417 2.04949 2.62472 2.04752 2.05319 2.04491 2.15781 2.02929 2.09609 2.06849 2.09660 2.11810 2.06887 2.10716 2.10716 2.06849 2.11810 2.09660 2.15781 2.02929 2.09609 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000057 0.001060 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.509658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 5 5 6 2 6 3 7 4 8 5 9 6 10 11 1.3356 1.3356 1.389 1.0865 1.3887 1.0835 1.3887 1.0846 1.389 1.0835 1.0865 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 117.2234 123.6046 116.296 120.0994 118.4975 120.1534 121.3491 118.5725 120.7137 120.7139 118.4974 121.3492 120.1534 123.6046 116.2959 120.0995 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 2 2 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 7 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 -0.0001 179.9998 0.0002 179.9998 -0.0001 -180.0 -179.9999 0.0001 0.0 180.0 180.0 0.0 0.0001 180.0001 -179.9999 0.0 -0.0002 -179.9998 -180.0002 -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 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 206.6114137227 138 232 144 21 21 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 11 11 11 1.00e+00 60 F Grimme-D2 -0.0034262832 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Methanol 32.613000 1.765709 0.000000 1.335628 0.000000 2.401429 1.389024 0.000000 2.792892 2.387142 1.388676 0.000000 2.401429 2.715569 2.387772 1.388676 0.000000 1.335628 2.280338 2.715568 2.387141 1.389023 0.000000 2.061615 1.086536 2.150281 3.377762 3.801811 3.250897 0.000000 3.367760 2.148326 1.083489 2.160539 3.383291 3.798132 2.478181 0.000000 3.877460 3.379933 2.154808 1.084568 2.154810 3.379934 4.288905 2.506314 0.000000 3.367760 3.798132 3.383291 2.160539 1.083489 2.148325 4.883942 4.302216 2.506318 0.000000 2.061615 3.250896 3.801810 3.377762 2.150280 1.086536 4.116833 4.883941 4.288907 2.478180 0.000000 C5H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:4,3,5,2,6,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11N2C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;; 6.0687398 5.8620673 2.9818067 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. NBasis= 138 RedAO= T EigKep= 5.42D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -248.261466457242 -248.261466457 1 2.472842225908e+02 -9.904038551388e+02 2.882503187938e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=96149198. IVT= 82984 IEndB= 82984 NGot= 2952790016 MDV= 2860710161 LenX= 2860710161 LenY= 2860688984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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= 2952789764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=95625513. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 6.82D-15 2.78D-09 XBig12= 3.71D+01 3.78D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.82D-15 2.78D-09 XBig12= 4.21D+00 5.16D-01. 33 vectors produced by pass 2 Test12= 6.82D-15 2.78D-09 XBig12= 6.57D-02 4.84D-02. 33 vectors produced by pass 3 Test12= 6.82D-15 2.78D-09 XBig12= 5.63D-04 3.88D-03. 33 vectors produced by pass 4 Test12= 6.82D-15 2.78D-09 XBig12= 3.49D-06 3.69D-04. 33 vectors produced by pass 5 Test12= 6.82D-15 2.78D-09 XBig12= 2.09D-08 2.53D-05. 26 vectors produced by pass 6 Test12= 6.82D-15 2.78D-09 XBig12= 1.48D-10 2.76D-06. 7 vectors produced by pass 7 Test12= 6.82D-15 2.78D-09 XBig12= 8.64D-13 2.12D-07. 3 vectors produced by pass 8 Test12= 6.82D-15 2.78D-09 XBig12= 3.90D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 234 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.919 0.000 91.776 0.000 0.000 35.140 80.703 0.000 77.953 0.000 0.000 33.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.600S 2020-11-17T10:19:02.000+01:00 -14.42944 -10.31815 -10.31814 -10.30179 -10.29110 -10.29108 -1.04891 -0.90558 -0.86216 -0.72363 -0.72111 -0.61857 -0.56884 -0.55210 -0.51166 -0.49397 -0.48624 -0.44219 -0.37018 -0.34586 -0.34256 0.04027 0.05502 0.13739 0.16772 0.18063 0.20419 0.21834 0.22312 0.28905 0.35245 0.36769 0.36814 0.39278 0.42505 0.45978 0.46695 0.47466 0.50512 0.51401 0.51496 0.53124 0.53549 0.60389 0.61830 0.63416 0.63824 0.67314 0.69076 0.71282 0.74158 0.76528 0.77681 0.81857 0.82887 0.84046 0.85973 0.88872 0.91433 0.93547 1.02881 1.05174 1.08214 1.11211 1.14170 1.16594 1.19449 1.28260 1.31688 1.37441 1.41572 1.52099 1.54028 1.58006 1.62245 1.63305 1.66909 1.67395 1.67748 1.72858 1.79228 1.79696 1.86515 1.86907 1.87397 1.88849 1.97863 1.99168 2.01428 2.02906 2.05784 2.14361 2.17706 2.23621 2.26656 2.27615 2.35471 2.42344 2.46008 2.48867 2.53275 2.64006 2.64265 2.68741 2.70243 2.70577 2.71862 2.74048 2.76072 2.78757 2.84437 2.85783 2.86377 2.95093 3.02946 3.04190 3.05118 3.07379 3.24481 3.40199 3.50344 3.55495 3.59191 3.71391 3.80411 3.94326 4.08406 4.11173 4.13833 4.48541 4.49377 5.31365 23.75292 24.03483 24.13613 24.22794 24.28838 35.75577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C H H H H H -0.360561 0.038138 -0.227073 -0.032575 -0.227073 0.038137 0.154943 0.152064 0.156991 0.152064 0.154943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C -0.360561 0.193081 -0.075009 0.124416 -0.075009 0.193081 0.00000 -2.34613598e-06 1.22060206e+00 -4.10075734e-07 1.00918525e+02 2.10839755e-05 9.17755085e+01 -6.86915134e-05 -6.91135346e-06 3.51396589e+01 -10.5255 0.0003 0.0005 0.0006 24.7168 31.3853 392.0854 421.0351 621.8713 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 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 392.0559 421.0278 621.8713 670.6224 721.5824 775.0625 908.2811 983.4114 1024.9685 1028.9851 1038.7203 1055.7225 1091.0454 1103.1693 1166.6650 1246.9364 1288.7537 1389.8937 1483.3578 1529.2354 1650.7262 1666.0922 3178.9874 3182.4456 3210.1523 3226.3546 3233.5065 2.5458 3.6490 7.1379 6.3633 1.2811 2.4756 1.2486 1.3444 7.3701 1.4725 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