Gaussian 09 GINC-KIMIK2125 CBGUSER 000075530 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,8,12,11,10,9,6,7,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1;s2;s3;s9;s10s11;s8;s5;s6;s7;s1;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4446.inp" -scrdir="/scratch/" chk=000075530.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075530 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 4 8 17 3 5 9 6 10 5 7 14 7 15 16 13 18 19 11 20 12 21 12 22 23 24 25 26 1.4109 1.4299 1.0143 1.4152 1.4043 1.4045 1.4045 1.4043 1.3951 1.3917 1.0891 1.395 1.0882 1.0859 1.5166 1.0962 1.0963 1.3952 1.088 1.3952 1.0881 1.3917 1.0862 1.0861 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 8 3 3 5 2 2 6 1 1 5 2 2 4 3 3 7 4 4 6 1 1 1 13 13 18 2 2 11 3 3 12 9 9 12 10 10 11 8 8 8 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 17 17 5 9 9 6 10 10 5 7 7 4 14 14 7 15 15 6 16 16 13 18 19 18 19 19 11 20 20 12 21 21 12 22 22 11 23 23 24 25 26 25 26 26 122.8845 117.2769 119.8383 119.2766 119.2779 121.4455 119.2753 119.2766 121.4482 119.9592 119.9924 120.0483 120.6771 119.7955 119.5274 120.6712 120.4948 118.834 120.0515 122.4443 117.5041 110.1468 110.7049 110.7406 108.4825 108.2791 108.4111 120.675 120.5441 118.7808 120.6767 120.5397 118.7836 120.045 119.9443 120.0106 120.0487 119.9443 120.007 111.0813 111.0719 110.4593 107.7696 108.1768 108.1626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 17 17 4 4 4 17 17 17 5 5 9 9 3 3 9 9 3 3 5 5 2 2 10 10 2 2 6 6 1 1 7 7 1 1 5 5 3 3 15 15 1 1 1 18 18 18 19 19 19 2 2 20 20 3 3 21 21 9 9 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 8 8 8 8 8 8 3 3 3 3 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 5 7 5 7 13 18 19 13 18 19 6 10 6 10 4 14 4 14 11 20 11 20 7 15 7 15 12 21 12 21 2 14 2 14 6 16 6 16 4 16 4 16 24 25 26 24 25 26 24 25 26 12 22 12 22 11 23 11 23 10 23 10 23 179.9593 -0.0043 0.1385 -179.8251 179.0969 -60.9258 59.3501 -1.0868 118.8906 -120.8335 -0.0019 179.9953 180.0 -0.0027 0.0054 -179.987 -179.9965 0.011 -0.0021 179.9972 179.9998 -0.0008 -0.0026 179.9844 -179.9998 -0.0128 0.0088 179.9998 -179.994 -0.003 -179.968 0.0245 -0.0044 179.9881 179.9634 0.0215 -0.0003 -179.9422 0.0038 179.9485 -179.9835 -0.0387 -59.917 60.0204 -179.9603 178.7702 -61.2924 58.727 61.3112 -178.7514 -58.7321 0.001 -179.9994 -179.9983 0.0012 -0.01 179.9951 179.9989 0.004 0.005 179.9999 -179.9945 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5052 LenP2D= 17431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.69D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.01288 0.01397 0.01548 0.01966 0.01983 0.01997 0.02002 0.02085 0.02089 0.02092 0.02093 0.02093 0.02098 0.02164 0.02167 0.02168 0.02179 0.02181 0.04582 0.05633 0.05718 0.05727 0.08992 0.12695 0.12731 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16107 0.16273 0.21540 0.21999 0.22281 0.22628 0.22920 0.23660 0.24123 0.24718 0.25511 0.30685 0.34095 0.34105 0.34198 0.34272 0.34322 0.34897 0.34997 0.35034 0.35042 0.35256 0.35267 0.35422 0.36623 0.39151 0.41249 0.41839 0.42865 0.44159 0.44655 0.45217 0.45534 0.45718 0.45786 0.46182 0.46776 0.50325 RFO step: Lambda=-8.09959073D-07. 1 2 0.00080536 0.00000059 0.00000025 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.63688 2.76995 1.92659 2.74505 2.69472 2.71787 2.70693 2.70721 2.66883 2.72866 2.07583 2.63278 2.07345 2.06790 2.90758 2.10074 2.10027 2.63857 2.07326 2.64085 2.07361 2.70803 2.07155 2.07027 2.08969 2.08985 2.08551 2.17887 2.05604 2.04825 2.08566 2.06467 2.13285 2.06092 2.08454 2.13772 2.10734 2.10544 2.07041 2.12101 2.07341 2.08877 2.12421 2.07252 2.08646 2.10417 2.08958 2.08944 1.92793 1.92742 1.92600 1.90895 1.90881 1.86355 2.11088 2.07467 2.09764 2.11035 2.07286 2.09997 2.10479 2.09353 2.08487 2.09113 2.10141 2.09064 1.93771 1.93786 1.92686 1.89337 1.88336 1.88282 -3.14154 0.00011 0.00677 -3.13476 3.13489 -1.03430 1.02201 -0.01339 2.10060 -2.12627 0.00020 -3.14156 -3.14154 -0.00012 -0.00012 3.14126 -3.14156 -0.00017 0.00007 -3.14150 3.14150 -0.00006 -0.00001 3.14121 -3.14142 -0.00020 0.00009 -3.14150 3.14150 -0.00009 3.14150 0.00012 -0.00015 -3.14154 -3.14131 0.00089 0.00035 -3.14064 -0.00027 3.14072 -3.14148 -0.00049 -1.05389 1.05398 3.14135 3.10436 -1.07095 1.01641 1.06918 -3.10614 -1.01877 0.00003 -3.14158 3.14159 -0.00002 0.00001 -3.14159 3.14159 0.00000 -0.00006 3.14153 3.14154 -0.00005 -0.00007 0.00012 0.00002 -0.00031 0.00002 0.00002 0.00011 0.00000 -0.00005 -0.00011 -0.00003 0.00008 -0.00006 0.00003 -0.00011 -0.00012 -0.00010 0.00006 -0.00003 0.00006 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00009 -0.00007 0.00004 0.00003 0.00004 0.00008 -0.00011 0.00006 0.00005 -0.00012 0.00010 -0.00019 0.00009 -0.00006 0.00005 0.00001 -0.00007 0.00008 -0.00001 -0.00005 0.00002 0.00003 -0.00016 0.00002 0.00003 0.00006 0.00005 0.00001 -0.00006 0.00004 0.00003 -0.00005 0.00004 0.00001 -0.00002 0.00007 -0.00006 0.00000 0.00007 -0.00007 0.00006 0.00006 0.00001 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 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 0.00001 0.00001 0.00001 -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 -0.00019 0.00037 0.00005 -0.00076 0.00002 0.00008 0.00026 0.00000 -0.00010 -0.00012 -0.00009 0.00016 -0.00016 0.00008 -0.00037 -0.00035 -0.00030 0.00012 -0.00009 0.00013 -0.00009 0.00005 -0.00012 -0.00011 -0.00005 -0.00005 -0.00027 -0.00026 0.00024 0.00002 0.00015 0.00026 -0.00040 0.00025 0.00018 -0.00043 0.00043 -0.00075 0.00032 -0.00029 0.00024 0.00005 -0.00028 0.00037 -0.00009 -0.00014 -0.00003 0.00017 -0.00087 -0.00021 -0.00008 0.00031 0.00030 0.00061 -0.00027 0.00012 0.00015 -0.00023 0.00015 0.00009 0.00000 0.00044 -0.00044 0.00006 0.00045 -0.00051 0.00038 0.00038 0.00003 -0.00025 -0.00032 -0.00026 -0.00055 -0.00075 -0.00037 -0.00057 0.00129 0.00096 0.00153 0.00110 0.00077 0.00135 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00010 -0.00004 0.00005 -0.00003 -0.00003 0.00002 0.00003 -0.00011 -0.00010 0.00009 0.00009 0.00009 -0.00006 -0.00011 -0.00026 0.00006 0.00021 -0.00003 0.00012 -0.00015 0.00004 -0.00002 0.00047 0.00067 0.00061 -0.00061 -0.00041 -0.00048 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00021 0.00039 0.00005 -0.00078 0.00001 0.00009 0.00026 -0.00001 -0.00011 -0.00009 -0.00009 0.00013 -0.00016 0.00008 -0.00039 -0.00036 -0.00030 0.00010 -0.00009 0.00011 -0.00009 0.00006 -0.00012 -0.00011 -0.00006 -0.00006 -0.00027 -0.00023 0.00027 -0.00004 0.00016 0.00025 -0.00041 0.00024 0.00019 -0.00043 0.00045 -0.00074 0.00029 -0.00029 0.00023 0.00005 -0.00028 0.00035 -0.00007 -0.00013 -0.00007 0.00020 -0.00087 -0.00023 -0.00009 0.00032 0.00032 0.00061 -0.00027 0.00009 0.00018 -0.00023 0.00011 0.00011 0.00000 0.00046 -0.00047 0.00006 0.00048 -0.00053 0.00037 0.00037 0.00004 -0.00024 -0.00032 -0.00026 -0.00056 -0.00076 -0.00036 -0.00056 0.00131 0.00099 0.00154 0.00112 0.00079 0.00135 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00010 -0.00004 0.00005 -0.00003 -0.00003 0.00002 0.00003 -0.00011 -0.00010 0.00009 0.00009 0.00008 -0.00006 -0.00011 -0.00026 0.00006 0.00021 -0.00003 0.00012 -0.00016 0.00004 -0.00002 0.00048 0.00068 0.00061 -0.00062 -0.00042 -0.00048 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 2.63667 2.77034 1.92664 2.74427 2.69472 2.71796 2.70718 2.70720 2.66872 2.72857 2.07574 2.63291 2.07329 2.06798 2.90719 2.10038 2.09997 2.63867 2.07318 2.64096 2.07351 2.70810 2.07143 2.07016 2.08963 2.08978 2.08524 2.17864 2.05631 2.04821 2.08582 2.06492 2.13244 2.06116 2.08473 2.13729 2.10779 2.10470 2.07070 2.12072 2.07364 2.08882 2.12393 2.07287 2.08639 2.10404 2.08950 2.08964 1.92706 1.92720 1.92591 1.90927 1.90913 1.86416 2.11061 2.07476 2.09781 2.11012 2.07298 2.10009 2.10480 2.09399 2.08440 2.09119 2.10189 2.09011 1.93808 1.93823 1.92690 1.89313 1.88304 1.88255 3.14109 -0.00064 0.00641 -3.13532 3.13620 -1.03332 1.02356 -0.01227 2.10139 -2.12492 0.00017 -3.14155 -3.14156 -0.00009 -0.00014 3.14124 -3.14159 -0.00021 0.00006 -3.14152 3.14151 -0.00007 0.00000 3.14131 -3.14146 -0.00015 0.00006 -3.14153 3.14152 -0.00006 3.14140 0.00002 -0.00007 -3.14144 -3.14122 0.00082 0.00024 -3.14090 -0.00021 3.14093 -3.14152 -0.00037 -1.05404 1.05402 3.14133 3.10485 -1.07027 1.01703 1.06856 -3.10656 -1.01925 0.00002 -3.14158 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00005 3.14155 3.14155 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000056 0.002853 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.599852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 4 8 17 3 5 9 6 10 5 7 14 7 15 16 13 18 19 11 20 12 21 12 22 23 24 25 26 1.3954 1.4658 1.0195 1.4526 1.426 1.4382 1.4324 1.4326 1.4123 1.4439 1.0985 1.3932 1.0972 1.0943 1.5386 1.1117 1.1114 1.3963 1.0971 1.3975 1.0973 1.433 1.0962 1.0955 1.1058 1.1059 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 8 3 3 5 2 2 6 1 1 5 2 2 4 3 3 7 4 4 6 1 1 1 13 13 18 2 2 11 3 3 12 9 9 12 10 10 11 8 8 8 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 17 17 5 9 9 6 10 10 5 7 7 4 14 14 7 15 15 6 16 16 13 18 19 18 19 19 11 20 20 12 21 21 12 22 22 11 23 23 24 25 26 25 26 26 124.8402 117.8025 117.3562 119.4996 118.2971 122.2033 118.082 119.4355 122.4825 120.7414 120.633 118.6255 121.5249 118.7975 119.6776 121.708 118.7466 119.5454 120.5599 119.7238 119.7162 110.4621 110.4332 110.3516 109.3745 109.3668 106.7737 120.9444 118.8698 120.1858 120.9141 118.7663 120.3196 120.5956 119.9503 119.4541 119.8131 120.4019 119.785 111.0226 111.0315 110.401 108.4823 107.9087 107.8774 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 17 17 4 4 4 17 17 17 5 5 9 9 3 3 9 9 3 3 5 5 2 2 10 10 2 2 6 6 1 1 7 7 1 1 5 5 3 3 15 15 1 1 1 18 18 18 19 19 19 2 2 20 20 3 3 21 21 9 9 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 8 8 8 8 8 8 3 3 3 3 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 5 7 5 7 13 18 19 13 18 19 6 10 6 10 4 14 4 14 11 20 11 20 7 15 7 15 12 21 12 21 2 14 2 14 6 16 6 16 4 16 4 16 24 25 26 24 25 26 24 25 26 12 22 12 22 11 23 11 23 10 23 10 180.0029 0.0066 0.3878 -179.6085 179.6162 -59.2612 58.5571 -0.7672 120.3554 -121.8263 0.0116 -179.9983 -179.9969 -0.0069 -0.0069 179.9812 -179.998 -0.0099 0.0037 -179.9944 179.9949 -0.0032 -0.0005 179.978 -179.9902 -0.0117 0.0049 -179.9948 179.9945 -0.0052 179.9948 0.0068 -0.0087 -179.9968 -179.9835 0.0508 0.02 -179.9456 -0.0155 179.9501 -179.9938 -0.0282 -60.3833 60.3887 179.986 177.867 -61.361 58.2363 61.2596 -177.9684 -58.3711 0.0015 -179.9992 179.9996 -0.0011 0.0003 -180.0 -180.0 -0.0003 -0.0036 179.9967 179.9971 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,8,12,11,10,9,6,7,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1;s2;s3;s9;s10s11;s8;s5;s6;s7;s1;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719732 0.000000 4.219292 1.415235 0.000000 1.410891 2.432592 2.808401 0.000000 2.429550 1.404336 2.432878 1.395073 0.000000 3.703688 2.433026 1.404528 2.413964 2.788814 0.000000 2.427007 2.808413 2.432641 1.391661 2.413971 1.395020 0.000000 1.429902 4.927353 5.138071 2.495186 3.757990 4.277946 2.882926 0.000000 4.879549 1.404452 2.432994 3.723726 2.450003 3.712327 4.212795 6.185952 0.000000 5.623547 2.432878 1.404336 4.212666 3.712037 2.450101 3.723686 6.514926 2.788834 0.000000 6.127955 2.432759 2.808555 4.865294 3.723787 4.213011 5.060468 7.360101 1.395178 2.414098 0.000000 6.438249 2.808464 2.432710 5.060364 4.212730 3.723949 4.865294 7.500391 2.414022 1.395215 1.391661 0.000000 2.416295 6.135273 6.532608 3.767434 4.831456 5.767150 4.375234 1.516588 7.276298 7.928540 8.542701 8.827589 0.000000 2.650680 2.162947 3.421643 2.151749 1.089111 3.877893 3.397392 4.079289 2.690136 4.592165 4.079991 4.853664 4.857767 0.000000 4.568563 3.425530 2.169791 3.391696 3.876811 1.088173 2.143456 4.896733 4.598611 2.701990 4.863255 4.091641 6.412836 4.965825 0.000000 2.696852 3.893541 3.397272 2.176506 3.413905 2.127026 1.085850 2.569431 5.297689 4.575427 6.109481 5.810949 4.073158 4.315143 2.421295 0.000000 1.014282 3.989870 4.769983 2.081117 2.590680 4.491897 3.324259 2.125234 4.937925 6.152101 6.278877 6.792895 2.516503 2.372597 5.434912 3.701593 0.000000 2.086793 5.156242 5.191580 2.819407 4.122498 4.208849 2.882418 1.096221 6.458573 6.514010 7.552157 7.575871 2.134438 4.567402 4.694289 2.379104 2.844232 0.000000 2.087325 5.146570 5.175932 2.809720 4.116902 4.188659 2.862201 1.096344 6.451421 6.497454 7.542478 7.562150 2.131903 4.567729 4.671193 2.353416 2.854034 1.778434 0.000000 5.021331 2.170113 3.425669 4.092138 2.702645 4.598936 4.863605 6.414755 1.088015 3.876658 2.142892 3.391242 7.324115 2.483911 5.557333 5.940019 4.855974 6.778712 6.775426 0.000000 6.254957 3.425612 2.170027 4.863497 4.598702 2.702654 4.092078 6.970460 3.876736 1.088093 3.391394 2.143019 8.443749 5.552182 2.497248 4.752939 6.895686 6.872539 6.853307 4.964412 0.000000 7.029710 3.414959 3.894774 5.831268 4.600922 5.299222 6.119891 8.314957 2.153906 3.398661 1.086220 2.151449 9.429885 4.773207 5.933729 7.178253 7.077998 8.537966 8.529775 2.461240 4.285019 0.000000 7.507245 3.894555 3.414773 6.119660 5.298812 4.600948 5.831145 8.535179 3.398451 2.153833 2.151304 1.086091 9.885992 5.923688 4.785824 6.722289 7.877899 8.575203 8.560640 4.284738 2.461297 2.478107 0.000000 2.691844 6.281331 6.802573 4.041483 4.944354 6.154999 4.799936 2.166788 7.330353 8.195842 8.631008 9.011081 1.095381 4.829956 6.864779 4.619697 2.541684 3.057671 2.487842 7.283965 8.773658 9.467471 10.078254 0.000000 2.692497 6.291713 6.817072 4.050149 4.951140 6.171160 4.814085 2.166669 7.339133 8.211719 8.642143 9.025398 1.095379 4.831470 6.882904 4.634556 2.531257 2.490595 3.055796 7.289303 8.791453 9.477514 10.093506 1.769770 0.000000 3.365510 7.041639 7.295264 4.623056 5.794041 6.382346 4.994772 2.158307 8.243726 8.667341 9.469001 9.655908 1.094471 5.906079 6.890535 4.475522 3.593764 2.464364 2.461344 8.353325 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00080 -9.93511 -9.92725 -9.89793 -9.89443 -9.89322 -9.89300 -9.89134 -9.88909 -9.88872 -9.88621 -9.88547 -9.88290 -0.85505 -0.79138 -0.74099 -0.70136 -0.68715 -0.65952 -0.63366 -0.58037 -0.56265 -0.53830 -0.53092 -0.47343 -0.46120 -0.44626 -0.42355 -0.42314 -0.39926 -0.38900 -0.37416 -0.36074 -0.35316 -0.35140 -0.33917 -0.33325 -0.32814 -0.32081 -0.29319 -0.28849 -0.28392 -0.25205 -0.23250 -0.19365 -0.15556 -0.05729 -0.01288 0.00484 0.06855 0.07555 0.08562 0.09902 0.11892 0.11946 0.13126 0.13710 0.14538 0.15190 0.15217 0.15590 0.16927 0.18116 0.19178 0.19609 0.20400 0.21393 0.23344 0.23595 0.24515 0.25315 0.26365 0.26996 0.27111 0.27696 0.28524 0.28634 0.31634 0.31686 0.32412 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152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15903 0.83127 0.80949 0.72514 0.94412 0.96104 1.23581 0.10160 0.15516 0.50279 1.17429 0.81377 0.76067 0.37712 0.94103 0.93069 0.77443 -0.12331 -0.27690 0.19617 1.17425 0.81381 0.75769 0.37787 0.93795 0.92511 0.79721 -0.07027 -0.32133 0.20276 1.17438 0.81402 0.76949 0.26105 0.85458 0.94756 0.79001 -0.07632 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-83.4376 1.5164 -0.0233 -0.0294 8.2760 3.6569 -11.9329 1.5164 -0.0233 -0.0294 6.9411 -0.8167 0.0316 9.9031 -1.6712 -0.0004 1.8620 0.3580 0.0482 0.0566 -3304.4791 -546.1850 -104.8379 -20.2548 -0.4954 4.0447 -0.2166 -0.0825 0.0767 -651.0126 -660.6531 -131.6051 -0.3389 -0.2341 0.6821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,8,12,11,10,9,6,7,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1;s2;s3;s9;s10s11;s8;s5;s6;s7;s1;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751655 0.000000 4.275702 1.452618 0.000000 1.395378 2.476685 2.880349 0.000000 2.440552 1.425982 2.486667 1.412283 0.000000 3.736324 2.474065 1.432444 2.464075 2.829188 0.000000 2.466847 2.850128 2.467945 1.443944 2.456311 1.393206 0.000000 1.465794 5.012482 5.247884 2.536255 3.817257 4.361882 2.968776 0.000000 4.948119 1.438235 2.481808 3.801388 2.507568 3.780294 4.287931 6.304185 0.000000 5.708087 2.491551 1.432594 4.312710 3.790375 2.511644 3.786641 6.655144 2.838506 0.000000 6.193875 2.466436 2.845978 4.943101 3.779395 4.277922 5.127060 7.478868 1.396269 2.449046 0.000000 6.521387 2.865196 2.462186 5.156719 4.290948 3.784245 4.930111 7.636739 2.457632 1.397478 1.433030 0.000000 2.468356 6.219986 6.651731 3.812634 4.888703 5.867162 4.478804 1.538625 7.389389 8.077735 8.658204 8.968919 0.000000 2.680641 2.179270 3.477127 2.176563 1.098481 3.927662 3.456603 4.146246 2.733469 4.667643 4.123612 4.927551 4.916601 0.000000 4.620944 3.467587 2.183479 3.457068 3.926406 1.097223 2.156971 5.003213 4.660693 2.740607 4.918911 4.131707 6.540258 5.024883 0.000000 2.709103 3.944415 3.454390 2.202117 3.447917 2.156377 1.094288 2.621588 5.382166 4.666001 6.193337 5.898925 4.151169 4.362672 2.476708 0.000000 1.019506 4.032316 4.839976 2.076907 2.611526 4.537506 3.375258 2.135731 5.016769 6.249008 6.355859 6.890636 2.529660 2.410584 5.497094 3.721138 0.000000 2.126521 5.244927 5.295967 2.864492 4.188697 4.282204 2.953293 1.111662 6.582778 6.648895 7.675183 7.709834 2.176696 4.646356 4.787647 2.414101 2.872612 0.000000 2.125310 5.238789 5.287227 2.858700 4.184452 4.271780 2.943117 1.111416 6.577662 6.639748 7.668913 7.701819 2.176413 4.644682 4.776256 2.402601 2.878726 1.784423 0.000000 5.070362 2.189957 3.474767 4.146410 2.738947 4.659666 4.929146 6.507652 1.097124 3.935625 2.166500 3.453760 7.406816 2.505085 5.617072 6.008477 4.914966 6.881899 6.878517 0.000000 6.322686 3.480319 2.183898 4.947759 4.666993 2.741043 4.129299 7.092096 3.935801 1.097305 3.448909 2.169164 8.579156 5.622412 2.511556 4.822488 6.977138 6.985215 6.975019 5.032923 0.000000 7.107208 3.459202 3.942145 5.918892 4.667608 5.374139 6.198204 8.443097 2.163232 3.436314 1.096217 2.190933 9.552457 4.827316 5.998136 7.272368 7.167174 8.671750 8.666092 2.495194 4.348201 0.000000 7.601640 3.960658 3.457012 6.228231 5.386469 4.676633 5.908382 8.684838 3.443679 2.168574 2.193972 1.095541 10.040358 6.004869 4.842053 6.826299 7.985464 8.722652 8.714288 4.350471 2.505835 2.516278 0.000000 2.746235 6.361915 6.919481 4.085376 4.998783 6.254209 4.904074 2.193383 7.437820 8.341588 8.740788 9.148895 1.105816 4.884807 6.990347 4.698025 2.560500 3.104454 2.536122 7.360805 8.906865 9.583986 10.228166 0.000000 2.746448 6.366337 6.925905 4.088959 5.001526 6.261390 4.910248 2.193558 7.441514 8.348660 8.745593 9.155220 1.105900 4.885218 6.998429 4.704331 2.552188 2.537203 3.104342 7.362894 8.914847 9.588294 10.234918 1.794771 0.000000 3.424889 7.142977 7.431524 4.682956 5.865388 6.499899 5.111504 2.183836 8.372932 8.835934 9.602307 9.815270 1.103604 5.977079 7.039428 4.571036 3.615582 2.506281 2.506907 8.450252 9.240080 10.530994 10.867278 1.786424 1.786137 0.000000 2.5846489 0.3814439 0.3338074 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5028 LenP2D= 17299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.96D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.885978401371 -518.973983932058 -0.088005530687 -519.105412748251 -0.131428816193 -519.106861005771 -0.001448257520 -519.118503593954 -0.011642588183 -519.118889964898 -0.000386370943 -519.118916699961 -0.000026735063 -519.118929071037 -0.000012371076 -519.118987687056 -0.000058616019 -519.118987604335 0.000000082721 -519.118987857089 -0.000000252753 -519.118987873573 -0.000000016484 -519.118987885095 -0.000000011523 -519.118987885609 -0.000000000513 -519.118987885629 -0.000000000020 -519.118987885647 -0.000000000018 -519.118987886 16 5.171880337926e+02 -2.644159045094e+03 8.886839197233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05103310e+00 -1.40914253e-01 1.89765241e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029029519 -0.004223295 -0.000298651 -0.010721970 -0.012986147 0.000013486 0.007023269 0.014868632 -0.000028451 -0.032006811 -0.034035186 0.000188060 -0.006672541 -0.006725378 0.000005186 -0.020111667 0.006741921 -0.000003894 0.015463199 0.038630636 -0.000006125 -0.011007775 0.000859279 -0.000223776 0.021213304 -0.013373819 -0.000009207 0.021353128 0.003598684 -0.000037241 -0.007544283 -0.025392114 0.000026099 0.006423013 0.026680274 -0.000015855 -0.006463162 -0.002491510 0.000085653 -0.000322541 -0.005662458 0.000000996 0.003001702 0.004877141 -0.000006453 -0.006318997 0.000887064 0.000018806 -0.002491657 -0.003404600 0.000014742 0.000521928 0.008395587 0.006344491 0.000927996 0.008275505 -0.006024954 -0.003511896 -0.005223696 0.000006706 -0.001234303 0.006251127 -0.000001971 0.004724298 -0.004678823 -0.000002370 0.006145801 0.002477659 -0.000009187 -0.000990585 -0.003408952 -0.006111644 -0.001194135 -0.003619980 0.006057420 -0.005234836 0.002682450 0.000018134 0.038630636 0.010881278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.129223636387 -519.129247091805 -0.000023455418 -519.129241858015 0.000005233791 -519.129248614830 -0.000006756816 -519.129248788731 -0.000000173901 -519.129248791698 -0.000000002967 -519.129248793082 -0.000000001384 -519.129248793162 -0.000000000080 -519.129248793163 -0.000000000001 -519.129248793174 -0.000000000011 -519.129248793 10 5.163516988552e+02 -2.621444191236e+03 8.778358547843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008410 -9.942446 -9.937980 -9.904869 -9.901699 -9.899234 -9.898528 -9.897211 -9.894167 -9.893385 -9.891056 -9.890700 -9.887548 -0.852697 -0.777293 -0.731062 -0.697056 -0.681695 -0.652153 -0.631624 -0.578137 -0.558527 -0.535181 -0.524875 -0.474214 -0.454654 -0.444741 -0.419655 -0.419002 -0.395129 -0.384831 -0.370760 -0.359107 -0.354440 -0.345460 -0.342415 -0.335123 -0.326451 -0.317713 -0.291776 -0.290621 -0.278368 -0.249840 -0.229755 -0.193576 -0.156142 -0.055764 -0.019734 0.003342 0.064133 0.067279 0.081846 0.091290 0.115271 0.117108 0.126987 0.131087 0.141920 0.142577 0.146542 0.148730 0.160179 0.175058 0.184951 0.187197 0.192452 0.204993 0.227620 0.230083 0.244256 0.246583 0.261859 0.263070 0.267801 0.274786 0.284201 0.287473 0.312746 0.315938 0.322799 0.324867 0.337354 0.355033 0.361606 0.370395 0.375195 0.381629 0.385093 0.390610 0.396124 0.410650 0.416630 0.418990 0.426016 0.426484 0.434167 0.447202 0.460941 0.464198 0.474869 0.498250 0.514094 0.552293 0.554551 0.574797 0.581830 0.620013 0.631470 0.637655 0.641305 0.670065 0.699147 0.728355 0.766633 0.771881 0.796479 0.834523 0.863147 0.894200 0.910731 0.929535 0.935582 0.977127 0.988119 1.000356 1.021771 1.043973 1.058576 1.063108 1.077922 1.078993 1.091257 1.133842 1.162499 1.183078 1.233531 1.273164 1.295624 1.305477 1.364673 1.439550 1.480438 1.513664 22.272048 22.483842 22.522386 22.575958 22.581769 22.597950 22.620403 22.691711 22.706394 22.759078 22.774938 22.801756 31.543285 22.046344 15.957050 15.959790 15.954170 15.956878 15.953656 15.954354 15.954676 15.956048 15.954645 15.954718 15.956125 15.953663 1.822541 1.496789 1.519239 1.525600 1.569838 1.635804 1.649222 1.380042 1.552680 1.501914 1.353424 1.478934 1.100942 1.348157 0.943148 1.247637 1.401525 1.309385 1.262348 1.248004 1.364053 0.990338 1.359453 1.234935 1.010308 1.354853 1.525400 1.068893 1.408352 1.119274 1.195547 1.223079 1.462076 1.387234 1.519409 1.375407 1.237175 1.674653 1.046417 1.162891 1.168576 1.141048 1.167523 1.140905 1.200447 1.631972 1.225906 1.166048 1.117968 1.192729 1.284777 1.224030 1.406505 1.348146 1.420206 1.103238 1.071296 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15905 0.83127 0.80955 0.73634 0.94159 0.95839 1.22866 0.09860 0.16528 0.49947 1.17437 0.81384 0.75677 0.43785 0.92426 0.91294 0.76295 -0.11607 -0.29476 0.20312 1.17433 0.81389 0.75307 0.43919 0.92032 0.90580 0.78936 -0.07050 -0.32477 0.21179 1.17441 0.81408 0.76720 0.29950 0.85086 0.93396 0.78182 -0.07731 -0.22299 0.19108 1.17425 0.81406 0.73686 0.57767 0.90535 0.91257 0.83108 0.20398 0.21086 0.28681 1.17439 0.81397 0.75096 0.56670 0.92290 0.93437 0.75303 0.10949 0.15419 0.25260 1.17432 0.81410 0.74570 0.54800 0.93757 0.89787 0.79647 0.09092 0.11032 0.27922 1.17431 0.81436 0.73195 0.61267 0.80716 0.87546 0.95078 0.03577 0.11450 0.19828 1.17437 0.81404 0.75102 0.54447 0.91792 0.92739 0.77065 0.08244 0.18381 0.26267 1.17439 0.81402 0.75318 0.54428 0.91582 0.93748 0.75670 0.06532 0.19862 0.25653 1.17442 0.81415 0.75424 0.52850 0.93169 0.91729 0.75331 0.07786 0.04005 0.25185 1.17439 0.81418 0.75134 0.52853 0.93493 0.90603 0.76940 0.13791 -0.01712 0.25872 1.17423 0.81435 0.72240 0.70428 0.88328 0.90361 0.92575 0.16523 0.21289 0.22058 0.51541 0.26350 0.51621 0.25395 0.51815 0.24330 0.49921 0.20425 0.51406 0.27212 0.51412 0.27193 0.51676 0.25234 0.51672 0.24849 0.51677 0.26200 0.51654 0.26046 0.50932 0.26797 0.50936 0.26859 0.50926 0.26141 Mulliken charges: 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 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.428206 0.424727 0.387542 0.487375 -0.653484 -0.432615 -0.394476 -0.315232 -0.428783 -0.416346 -0.243364 -0.258318 -0.726596 0.221092 0.229840 0.238542 0.296537 0.213817 0.213945 0.230898 0.234785 0.221225 0.223008 0.222713 0.222046 0.229330 0.00000 -1.23308231e+00 -1.56290651e-01 3.08879598e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1342 -0.3973 0.0079 3.1593 -61.3628 -67.9515 -84.1409 1.6831 -0.0243 -0.0118 9.7889 3.2003 -12.9892 1.6831 -0.0243 -0.0118 -5.4920 -1.3215 0.1024 9.2825 -2.3021 0.0752 0.1997 0.0734 0.0710 0.0721 -3353.1914 -566.4230 -106.7060 -19.2143 -0.8055 2.6936 -0.2663 -0.5640 -0.2352 -671.1398 -683.3820 -136.1135 -0.2593 -0.3358 0.4986 0 -519.1292488 2.647E-9 1.224E-4 7.2778114,2.3793147,-9.6571261,1.2513201,-0.0180324,-0.0087916 C01 [X(C12H13N1)] -1.2330823 -0.1562907 0.0030888 @ 0.000077712 -0.000051032 -0.000001693 0.000125798 0.000490403 -0.000002457 -0.000047310 -0.000558999 0.000000114 0.000154082 -0.000019760 0.000037754 -0.000031861 -0.000121511 0.000001854 0.000130961 0.000234650 0.000002527 -0.000197624 -0.000114966 -0.000003555 -0.000234596 0.000418448 0.000024178 -0.000128321 -0.000149043 -0.000000057 -0.000085520 0.000164421 -0.000001018 0.000063440 -0.000057106 0.000000129 0.000050337 0.000024082 -0.000000030 0.000188200 0.000060556 0.000018848 -0.000012485 0.000037128 0.000000029 -0.000049504 -0.000052511 -0.000001412 -0.000022465 0.000019759 -0.000008254 -0.000011557 -0.000018751 -0.000031806 0.000039240 -0.000101055 -0.000072853 0.000014577 -0.000105287 0.000043794 0.000008588 0.000028240 0.000000980 0.000008930 -0.000041985 -0.000000805 0.000005778 0.000069070 0.000000498 -0.000013803 -0.000083819 -0.000000562 -0.000049776 -0.000002240 0.000026619 -0.000045618 -0.000002189 -0.000028713 0.000062799 -0.000066504 -0.000004109 158.13509999999997 AuxInfo=1/0/N:13,8,12,11,10,9,6,7,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1;s2;s3;s9;s10s11;s8;s5;s6;s7;s1;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000075530 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,8,12,11,10,9,6,7,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1;s2;s3;s9;s10s11;s8;s5;s6;s7;s1;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13424.inp" -scrdir="/scratch/" chk=000075530-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 000075530 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000567 0.000124 0.018901 0.004917 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.537452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.1273828508 156 364 156 46 46 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,8,12,11,10,9,6,7,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1;s2;s3;s9;s10s11;s8;s5;s6;s7;s1;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751655 0.000000 4.275703 1.452618 0.000000 1.395379 2.476685 2.880349 0.000000 2.440552 1.425982 2.486667 1.412283 0.000000 3.736325 2.474066 1.432444 2.464074 2.829188 0.000000 2.466847 2.850127 2.467945 1.443943 2.456311 1.393206 0.000000 1.465794 5.012482 5.247884 2.536256 3.817256 4.361882 2.968776 0.000000 4.948119 1.438235 2.481808 3.801387 2.507567 3.780294 4.287930 6.304185 0.000000 5.708088 2.491551 1.432594 4.312710 3.790375 2.511645 3.786641 6.655144 2.838506 0.000000 6.193876 2.466436 2.845977 4.943100 3.779395 4.277922 5.127060 7.478867 1.396269 2.449046 0.000000 6.521388 2.865197 2.462186 5.156719 4.290949 3.784245 4.930111 7.636739 2.457633 1.397478 1.433030 0.000000 2.468355 6.219986 6.651731 3.812634 4.888703 5.867162 4.478804 1.538626 7.389389 8.077735 8.658204 8.968920 0.000000 2.680642 2.179270 3.477127 2.176563 1.098482 3.927663 3.456603 4.146247 2.733468 4.667643 4.123611 4.927551 4.916601 0.000000 4.620944 3.467587 2.183479 3.457068 3.926405 1.097222 2.156971 5.003213 4.660693 2.740607 4.918911 4.131706 6.540258 5.024882 0.000000 2.709103 3.944415 3.454390 2.202118 3.447917 2.156377 1.094288 2.621588 5.382166 4.666001 6.193336 5.898925 4.151170 4.362673 2.476707 0.000000 1.019506 4.032316 4.839976 2.076907 2.611526 4.537505 3.375258 2.135731 5.016768 6.249008 6.355859 6.890636 2.529660 2.410584 5.497094 3.721138 0.000000 2.126521 5.244927 5.295968 2.864492 4.188697 4.282204 2.953293 1.111663 6.582777 6.648895 7.675184 7.709835 2.176696 4.646357 4.787648 2.414101 2.872612 0.000000 2.125310 5.238789 5.287228 2.858701 4.184452 4.271780 2.943117 1.111416 6.577662 6.639748 7.668913 7.701820 2.176413 4.644683 4.776256 2.402602 2.878726 1.784423 0.000000 5.070363 2.189956 3.474766 4.146410 2.738946 4.659666 4.929146 6.507652 1.097124 3.935625 2.166500 3.453760 7.406815 2.505084 5.617071 6.008477 4.914966 6.881899 6.878517 0.000000 6.322687 3.480320 2.183898 4.947759 4.666993 2.741043 4.129299 7.092095 3.935801 1.097305 3.448909 2.169164 8.579156 5.622412 2.511556 4.822488 6.977138 6.985215 6.975019 5.032923 0.000000 7.107208 3.459201 3.942144 5.918891 4.667608 5.374139 6.198203 8.443097 2.163232 3.436314 1.096217 2.190932 9.552457 4.827315 5.998135 7.272367 7.167173 8.671750 8.666092 2.495193 4.348201 0.000000 7.601641 3.960659 3.457012 6.228231 5.386469 4.676634 5.908382 8.684838 3.443680 2.168574 2.193972 1.095541 10.040358 6.004869 4.842053 6.826299 7.985464 8.722652 8.714288 4.350471 2.505836 2.516277 0.000000 2.746234 6.361914 6.919481 4.085377 4.998782 6.254208 4.904073 2.193382 7.437819 8.341588 8.740788 9.148895 1.105816 4.884807 6.990346 4.698024 2.560500 3.104454 2.536121 7.360805 8.906865 9.583985 10.228166 0.000000 2.746448 6.366336 6.925905 4.088959 5.001525 6.261389 4.910248 2.193559 7.441513 8.348660 8.745593 9.155221 1.105900 4.885218 6.998429 4.704331 2.552188 2.537203 3.104341 7.362894 8.914847 9.588293 10.234918 1.794772 0.000000 3.424888 7.142977 7.431524 4.682956 5.865388 6.499898 5.111504 2.183836 8.372932 8.835934 9.602307 9.815271 1.103605 5.977080 7.039428 4.571037 3.615582 2.506280 2.506906 8.450252 9.240080 10.530994 10.867278 1.786424 1.786137 0.000000 C12H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,8,12,11,10,9,6,7,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1;s2;s3;s9;s10s11;s8;s5;s6;s7;s1;s8;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5846490 0.3814439 0.3338074 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= 5460 NPrTT= 27807 LenC2= 5028 LenP2D= 17299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.96D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.915036164236 -518.993336998807 -0.078300834571 -519.110780280966 -0.117443282159 -519.115286205083 -0.004505924118 -519.128872791853 -0.013586586769 -519.129180734853 -0.000307943000 -519.129194599496 -0.000013864643 -519.129210047942 -0.000015448446 -519.129255947824 -0.000045899881 -519.129255926696 0.000000021128 -519.129256127977 -0.000000201281 -519.129256149315 -0.000000021338 -519.129256163852 -0.000000014538 -519.129256164440 -0.000000000588 -519.129256164491 -0.000000000050 -519.129256164493 -0.000000000002 -519.129256164 16 5.163516466251e+02 -2.621444082521e+03 8.778357968809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930975. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.25D-15 1.23D-09 XBig12= 6.96D+02 1.74D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 1.44D+02 2.53D+00. 78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 8.00D-01 9.48D-02. 78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 2.58D-04 1.70D-03. 48 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 2.56D-08 1.55D-05. 8 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 1.01D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 8.79D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.803 6.268 135.942 -0.090 0.020 63.855 472.371 19.397 294.786 -0.239 0.082 96.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.300S 2017-06-10T09:26:44.000+02:00 -14.00841 -9.94245 -9.93798 -9.90487 -9.90170 -9.89924 -9.89853 -9.89721 -9.89417 -9.89339 -9.89106 -9.89070 -9.88755 -0.85270 -0.77729 -0.73106 -0.69706 -0.68169 -0.65215 -0.63162 -0.57814 -0.55853 -0.53518 -0.52488 -0.47421 -0.45466 -0.44474 -0.41965 -0.41900 -0.39513 -0.38483 -0.37076 -0.35911 -0.35444 -0.34546 -0.34241 -0.33512 -0.32645 -0.31771 -0.29178 -0.29062 -0.27837 -0.24984 -0.22975 -0.19358 -0.15614 -0.05576 -0.01973 0.00334 0.06413 0.06728 0.08185 0.09129 0.11527 0.11710 0.12699 0.13109 0.14192 0.14258 0.14654 0.14873 0.16018 0.17506 0.18495 0.18720 0.19245 0.20499 0.22762 0.23008 0.24425 0.24658 0.26186 0.26307 0.26780 0.27479 0.28420 0.28747 0.31275 0.31594 0.32280 0.32486 0.33735 0.35503 0.36161 0.37039 0.37518 0.38163 0.38509 0.39061 0.39612 0.41062 0.41663 0.41899 0.42601 0.42648 0.43416 0.44720 0.46094 0.46420 0.47487 0.49825 0.51410 0.55230 0.55455 0.57479 0.58183 0.62002 0.63147 0.63765 0.64130 0.67007 0.69915 0.72836 0.76663 0.77188 0.79648 0.83453 0.86315 0.89420 0.91073 0.92953 0.93558 0.97712 0.98811 1.00036 1.02177 1.04397 1.05858 1.06311 1.07792 1.07899 1.09126 1.13384 1.16250 1.18308 1.23353 1.27316 1.29562 1.30548 1.36467 1.43955 1.48044 1.51367 22.27205 22.48384 22.52239 22.57596 22.58177 22.59795 22.62040 22.69171 22.70639 22.75908 22.77494 22.80175 31.54328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.428213 0.424745 0.387532 0.487386 -0.653489 -0.432624 -0.394484 -0.315224 -0.428790 -0.416345 -0.243369 -0.258318 -0.726599 0.221095 0.229842 0.238545 0.296537 0.213816 0.213944 0.230900 0.234787 0.221227 0.223009 0.222713 0.222046 0.229330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.131675 0.424745 0.387532 0.487386 -0.432394 -0.202782 -0.155938 0.112536 -0.197890 -0.181558 -0.022142 -0.035309 -0.052510 0.00000 1.23435793e+00 -1.45990588e-01 -3.63494490e-03 2.41802826e+02 6.26804917e+00 1.35941681e+02 -9.01397234e-02 2.04697024e-02 6.38553342e+01 0.0001 0.0003 0.0006 3.7660 7.1526 21.2726 49.6604 85.2204 120.9903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.6588 85.1163 120.9890 132.7539 185.2027 255.1657 290.7898 296.1019 302.7793 341.9293 404.5649 421.0866 469.6648 513.4144 538.8125 559.7443 620.5322 652.3781 743.0278 752.3401 757.5628 775.4514 808.6029 825.3554 845.2621 866.0556 889.1179 927.0402 945.9036 960.5834 965.5958 981.7896 1021.1298 1067.2546 1122.0504 1147.5122 1157.5404 1167.3131 1173.9704 1212.0206 1244.4029 1267.0092 1276.1123 1316.2830 1343.6825 1362.7740 1395.1437 1403.3305 1418.5963 1440.1684 1463.7340 1476.5819 1482.1908 1498.8275 1508.0124 1527.6932 1577.9358 1613.2114 1646.9164 2932.4532 2968.2350 2983.4700 3076.6924 3093.6512 3104.1650 3112.5519 3117.3704 3120.1733 3136.4828 3156.9992 3158.1634 3567.8939 3.7431 1.7905 3.5369 4.1531 3.4851 1.1706 3.2333 3.8117 4.0476 1.2062 3.1818 3.5922 2.4129 6.6834 3.3946 5.6924 6.4264 2.5502 4.6632 1.3539 5.0398 2.2138 1.2982 1.1578 1.5519 3.3146 1.9018 3.3922 1.3481 2.3683 1.4062 1.3351 2.2471 2.6162 1.7762 1.4818 1.5485 1.2324 1.3284 1.6903 1.6789 1.1110 1.6926 1.6462 2.6044 1.5142 1.2426 1.9922 5.5444 3.8570 2.0665 1.0404 1.1007 2.2028 1.1739 3.0143 6.3167 5.6761 6.6890 1.0575 1.1043 1.0362 1.1007 1.0987 1.0907 1.0853 1.0888 1.0879 1.0946 1.0983 1.0964 1.0769 0.0054 0.0076 0.0305 0.0431 0.0704 0.0449 0.1611 0.1969 0.2186 0.0831 0.3068 0.3753 0.3136 1.0380 0.5807 1.0508 1.4580 0.6395 1.5168 0.4515 1.7041 0.7843 0.5001 0.4647 0.6533 1.4648 0.8858 1.7176 0.7106 1.2875 0.7725 0.7583 1.3805 1.7557 1.3175 1.1496 1.2225 0.9894 1.0787 1.4630 1.5318 1.0508 1.6240 1.6805 2.7704 1.6569 1.4250 2.3116 6.5739 4.7133 2.6086 1.3365 1.4247 2.9156 1.5728 4.1449 9.2665 8.7032 10.6895 5.3579 5.7322 5.4343 6.1388 6.1952 6.1920 6.1952 6.2343 6.2403 6.3442 6.4496 6.4430 8.0769 0.9917 6.4651 0.1392 0.0316 0.1017 2.4222 1.1731 0.0415 2.5912 93.6424 1.4619 1.3524 25.5469 0.1998 0.8651 2.2413 5.5048 0.0494 7.8740 40.3263 0.1111 0.2115 42.4033 0.1777 71.8724 0.3807 14.3981 0.7834 1.9797 1.1414 6.3318 0.0322 8.6892 0.6809 2.4588 1.7938 6.4606 8.0712 31.2733 26.7062 17.3612 0.1898 4.8596 48.2181 101.4246 2.6369 29.7233 27.9851 3.8212 29.5825 2.7601 13.1019 52.5555 174.9334 5.2268 34.3594 6.5289 66.8369 284.0254 82.0729 42.0443 34.3932 45.4480 34.6467 22.3609 9.0195 1.4451 9.3286 41.4024 58.8732 6.1674 37.6873 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.30 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.19 -0.18 0.00 -0.03 0.18 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.25 0.17 -0.03 -0.33 -0.17 0.03 -0.34 0.00 0.00 -0.45 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 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