Gaussian 09 GINC-KIMIK2023 CBGUSER 000016184 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s3;s1;s6;s6;s9;s9;s8;s2;s10;s11;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15603.inp" -scrdir="/scratch/" chk=000016184.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016184 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 12 15 7 8 21 9 14 25 5 6 8 7 10 9 16 17 11 20 18 19 12 22 13 23 13 24 26 27 28 29 30 31 1.363 1.4259 1.3768 1.369 1.0107 1.4589 1.4559 1.0196 1.4229 1.4767 1.3758 1.3964 1.4091 1.5398 1.0982 1.0977 1.3995 1.0812 1.0974 1.0979 1.3996 1.0831 1.3979 1.0848 1.3935 1.0876 1.0949 1.0951 1.0944 1.095 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 7 7 8 9 9 14 5 5 6 4 4 7 4 4 4 9 9 16 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 1 1 10 11 11 12 3 3 3 26 26 27 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 8 21 21 14 25 25 6 8 8 7 10 10 9 16 17 16 17 17 5 11 11 4 20 20 6 18 19 18 19 19 12 22 22 13 23 23 10 13 13 12 24 24 26 27 28 27 28 28 29 30 31 30 31 31 117.0006 110.167 124.8667 124.9663 110.8618 109.5442 109.3477 126.5374 107.713 125.7496 107.0694 134.1633 118.7673 112.9603 109.4504 109.7036 109.1271 109.527 105.8216 107.117 130.2178 122.6651 107.9335 120.4568 131.6097 111.9033 109.7351 109.9164 108.9829 108.9637 107.2185 119.2015 116.9504 123.848 117.5467 121.4635 120.9898 119.5203 119.6975 120.7822 121.0372 119.0488 119.914 111.2618 111.5803 109.4249 109.1129 107.4559 107.8598 107.1355 111.6185 111.6178 106.8745 106.8623 112.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 15 15 12 12 12 8 8 21 21 7 7 21 21 14 14 14 25 25 25 9 9 9 25 25 25 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 16 16 16 17 17 17 2 2 5 5 5 5 22 22 7 7 23 23 1 1 10 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 13 29 30 31 5 11 5 11 4 20 4 20 6 18 19 6 18 19 26 27 28 26 27 28 7 10 7 10 9 16 17 9 16 17 2 20 2 20 2 11 2 11 12 22 12 22 3 18 19 3 18 19 3 18 19 13 23 13 23 1 13 1 13 12 24 12 24 11 24 11 24 -0.0326 179.9939 -179.9905 63.3345 -63.3304 0.0093 -179.9926 179.9861 -0.0158 -0.0237 179.9466 179.9995 -0.0302 178.0789 -60.8094 56.8668 57.3147 178.4265 -63.8974 60.7747 -61.3482 179.3641 -178.3448 59.5322 -59.7554 -179.9739 0.0244 -0.0226 179.9757 89.9483 -148.2482 -32.5522 -89.9946 31.8089 147.5049 0.0282 -179.9375 179.9801 0.0143 0.0082 -179.9901 -179.9904 0.0113 179.9902 -0.1017 -0.0117 179.8964 -178.7622 59.6919 -57.0012 59.2524 -62.2935 -178.9865 -56.1631 -177.709 65.598 179.9927 -0.0019 -0.0095 179.9959 -179.9622 0.0109 0.1363 -179.8905 0.0083 179.9964 -179.9971 -0.009 179.9638 -0.0242 -0.0093 -179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6852 LenP2D= 22807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.64D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00243 0.00603 0.00919 0.01348 0.01562 0.01862 0.01955 0.02013 0.02035 0.02050 0.02091 0.02106 0.02115 0.02133 0.02138 0.02150 0.02183 0.02287 0.03658 0.04113 0.04325 0.05502 0.05525 0.06984 0.07591 0.09047 0.09520 0.10070 0.10670 0.11893 0.12670 0.12957 0.15448 0.15720 0.15990 0.15997 0.16000 0.16000 0.16006 0.16013 0.16040 0.16107 0.16331 0.21448 0.21841 0.22371 0.22481 0.23346 0.23432 0.24225 0.24664 0.24855 0.24947 0.28387 0.30300 0.33571 0.33890 0.33945 0.33982 0.34015 0.34170 0.34202 0.34255 0.34302 0.34366 0.34989 0.35142 0.35379 0.35611 0.35839 0.36026 0.37363 0.38964 0.40134 0.41104 0.42516 0.44169 0.44585 0.45370 0.45778 0.45880 0.46295 0.47118 0.50213 0.52830 0.55778 RFO step: Lambda=-3.73792081D-07. 1 2 3 0.00176133 0.00000393 0.00000000 0.00000347 0.00000107 0.00000107 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 R28 R29 R30 R31 R32 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66847 2.75917 2.64848 2.64983 1.92173 2.79017 2.78496 1.94455 2.74820 2.85093 2.64011 2.71607 2.69132 2.92951 2.08893 2.10016 2.67148 2.05769 2.09251 2.11656 2.66311 2.06758 2.65315 2.07038 2.70164 2.06751 2.09037 2.11428 2.08773 2.07943 2.09497 2.09500 2.04336 1.90221 2.19004 2.19079 2.00260 1.94547 1.95719 2.21697 1.85712 2.20898 1.87707 2.32041 2.08567 1.97722 1.93297 1.91549 1.88190 1.89385 1.85808 1.87117 2.28279 2.12922 1.91720 2.11404 2.25194 1.92993 1.88912 1.97394 1.90272 1.90922 1.85632 2.06302 2.09663 2.12353 2.05701 2.12644 2.09974 2.17276 1.98835 2.12208 2.10936 2.11539 2.05843 1.91083 1.99819 1.91621 1.87204 1.87559 1.88677 1.83897 1.94482 1.94541 1.91314 1.91286 1.90747 0.00776 -3.13446 3.13768 1.06411 -1.07196 -0.00219 3.13451 -3.12687 0.00983 0.00278 -3.13555 3.12745 -0.01087 -3.10736 -1.02426 1.02786 0.92723 3.01033 -1.22073 1.11962 -0.98284 -3.10845 -2.92082 1.25990 -0.86571 -3.12551 0.02616 0.00080 -3.13071 1.29188 -2.87431 -0.82780 -1.83145 0.28554 2.33205 -0.00217 3.13582 3.12423 -0.02097 0.00084 -3.13638 3.13396 -0.00327 3.13097 -0.00777 0.00042 -3.13833 -3.13933 1.06899 -0.95424 0.99838 -1.07649 -3.09972 -1.00753 -3.08241 1.17755 -3.13405 0.00633 0.00203 -3.14077 -3.13873 0.00354 -0.00003 -3.14094 0.00196 3.14130 -3.13844 0.00089 3.13734 -0.00206 -0.00486 3.13892 0.00020 0.00014 -0.00007 -0.00007 0.00000 0.00014 0.00010 0.00004 -0.00007 -0.00002 -0.00007 -0.00007 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00007 -0.00004 -0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00003 -0.00005 -0.00001 0.00000 -0.00008 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00007 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 -0.00014 0.00001 -0.00006 -0.00004 0.00048 0.00037 0.00018 -0.00009 0.00005 -0.00019 -0.00006 -0.00022 -0.00025 -0.00006 -0.00001 -0.00009 0.00002 0.00000 -0.00008 -0.00005 -0.00004 -0.00004 0.00002 0.00010 -0.00004 -0.00001 -0.00015 -0.00012 -0.00013 0.00011 0.00011 0.00008 0.00010 0.00003 -0.00011 -0.00076 -0.00063 -0.00060 0.00010 0.00017 -0.00026 -0.00006 -0.00005 0.00012 0.00022 -0.00003 -0.00036 0.00005 -0.00004 0.00017 -0.00006 0.00019 -0.00013 -0.00013 0.00019 -0.00005 -0.00032 -0.00020 -0.00019 0.00044 0.00019 0.00012 0.00001 0.00031 -0.00032 0.00012 0.00007 -0.00018 0.00008 -0.00005 -0.00003 -0.00009 0.00033 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-0.00013 -0.00226 -0.00184 -0.00233 -0.00533 -0.00491 -0.00540 0.00003 -0.00028 0.00043 0.00012 -0.00021 -0.00017 -0.00020 -0.00069 -0.00065 -0.00067 -0.00049 -0.00010 -0.00009 0.00030 -0.00022 -0.00017 0.00004 0.00009 0.00029 0.00029 -0.00004 -0.00005 -0.00047 -0.00025 -0.00081 -0.00048 -0.00026 -0.00082 -0.00057 -0.00035 -0.00091 -0.00001 -0.00004 -0.00007 -0.00010 -0.00008 -0.00002 -0.00007 -0.00001 0.00001 -0.00006 0.00004 -0.00003 0.00009 0.00015 0.00004 0.00010 2.66877 2.75933 2.64835 2.64973 1.92173 2.79099 2.78562 1.94479 2.74802 2.85099 2.63996 2.71599 2.69115 2.92925 2.08884 2.10015 2.67142 2.05762 2.09245 2.11639 2.66298 2.06750 2.65302 2.07037 2.70172 2.06745 2.09031 2.11406 2.08762 2.07926 2.09502 2.09506 2.04308 1.90212 2.19013 2.19082 2.00162 1.94444 1.95637 2.21706 1.85712 2.20890 1.87704 2.32033 2.08578 1.97755 1.93286 1.91528 1.88182 1.89378 1.85822 1.87123 2.28279 2.12915 1.91727 2.11410 2.25181 1.92974 1.88888 1.97359 1.90302 1.90956 1.85649 2.06290 2.09699 2.12329 2.05708 2.12647 2.09964 2.17279 1.98818 2.12221 2.10923 2.11588 2.05807 1.91035 1.99795 1.91615 1.87211 1.87579 1.88731 1.83896 1.94488 1.94541 1.91335 1.91307 1.90703 0.00792 -3.13436 3.13755 1.06370 -1.07185 -0.00227 3.13437 -3.12815 0.00849 0.00315 -3.13553 3.12902 -0.00966 -3.11038 -1.02717 1.02480 0.92714 3.01035 -1.22086 1.11736 -0.98468 -3.11079 -2.92615 1.25499 -0.87111 -3.12547 0.02589 0.00123 -3.13059 1.29167 -2.87448 -0.82799 -1.83214 0.28489 2.33138 -0.00267 3.13572 3.12413 -0.02067 0.00063 -3.13655 3.13400 -0.00317 3.13127 -0.00749 0.00038 -3.13838 -3.13980 1.06874 -0.95505 0.99790 -1.07675 -3.10054 -1.00810 -3.08275 1.17664 -3.13406 0.00629 0.00196 -3.14087 -3.13881 0.00352 -0.00009 -3.14095 0.00197 3.14124 -3.13840 0.00087 3.13743 -0.00191 -0.00482 3.13902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000034 0.009571 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429453e-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 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 12 15 7 8 21 9 14 25 5 6 8 7 10 9 16 17 11 20 18 19 12 22 13 23 13 24 26 27 28 29 30 31 1.4121 1.4601 1.4015 1.4022 1.0169 1.4765 1.4737 1.029 1.4543 1.5086 1.3971 1.4373 1.4242 1.5502 1.1054 1.1114 1.4137 1.0889 1.1073 1.12 1.4093 1.0941 1.404 1.0956 1.4296 1.0941 1.1062 1.1188 1.1048 1.1004 1.1086 1.1086 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 7 7 8 9 9 14 5 5 6 4 4 7 4 4 4 9 9 16 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 1 1 10 11 11 12 3 3 3 26 26 27 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 8 21 21 14 25 25 6 8 8 7 10 10 9 16 17 16 17 17 5 11 11 4 20 20 6 18 19 18 19 19 12 22 22 13 23 23 10 13 13 12 24 24 26 27 28 27 28 28 29 30 31 30 31 31 117.0757 108.9888 125.4803 125.5232 114.7403 111.4675 112.1387 127.0233 106.4052 126.5652 107.5482 132.9497 119.4998 113.2863 110.7512 109.7495 107.8247 108.5096 106.4601 107.21 130.7942 121.9953 109.8477 121.1256 129.0264 110.5769 108.2386 113.0985 109.0177 109.3903 106.3594 118.2024 120.1278 121.6695 117.8581 121.8358 120.3061 124.49 113.9239 121.5862 120.8575 121.2028 117.9396 109.4827 114.4876 109.7905 107.2601 107.4631 108.1041 105.3654 111.4303 111.4635 109.615 109.5989 109.2898 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D64 D65 D66 D67 D68 D69 D70 D71 15 15 12 12 12 8 8 21 21 7 7 21 21 14 14 14 25 25 25 9 9 9 25 25 25 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 16 16 16 17 17 17 2 2 5 5 5 5 22 22 7 7 23 23 1 1 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 13 29 30 31 5 11 5 11 4 20 4 20 6 18 19 6 18 19 26 27 28 26 27 28 7 10 7 10 9 16 17 9 16 17 2 20 2 20 2 11 2 11 12 22 12 22 3 18 19 3 18 19 3 18 19 13 23 13 23 1 13 1 13 12 24 12 24 11 24 11 0.4447 -179.5914 179.776 60.9692 -61.4188 -0.1254 179.5944 -179.1565 0.5633 0.159 -179.6535 179.1897 -0.6229 -178.0387 -58.6857 58.8921 53.1264 172.4793 -69.9428 64.1497 -56.3127 -178.1012 -167.3509 72.1867 -49.6018 -179.0783 1.4991 0.0458 -179.3767 74.0195 -164.6858 -47.4294 -104.9344 16.3603 133.6167 -0.1245 179.669 179.0049 -1.2016 0.0484 -179.7015 179.5627 -0.1871 179.3916 -0.4454 0.0242 -179.8128 -179.8701 61.2484 -54.6739 57.203 -61.6785 -177.6008 -57.7275 -176.6089 67.4688 -179.5679 0.3628 0.1165 -179.9528 -179.8359 0.2028 -0.0015 -179.9628 0.1124 179.983 -179.8194 0.0512 179.7566 -0.1181 -0.2783 -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|-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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s3;s1;s6;s6;s9;s9;s8;s2;s10;s11;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482597 0.000000 7.043104 5.857099 0.000000 4.983105 2.219721 3.799701 0.000000 3.667038 2.230934 4.731091 1.422912 0.000000 5.607867 3.651241 2.485066 1.476744 2.589871 0.000000 4.126880 1.376762 5.902242 2.267388 1.396393 3.703005 0.000000 5.909347 1.369039 4.698937 1.375841 2.260282 2.539252 2.251525 0.000000 6.114760 4.472885 1.458923 2.515134 3.444898 1.539820 4.522526 3.399750 0.000000 2.386680 3.557610 5.046663 2.608463 1.409103 3.288514 2.414410 3.655105 3.962112 0.000000 3.667859 2.518399 7.106430 3.611833 2.453178 4.987948 1.399509 3.621592 5.739843 2.830458 0.000000 1.362952 4.121573 6.394714 3.812493 2.422540 4.666938 2.763947 4.612556 5.289430 1.399567 2.429886 0.000000 2.383529 3.723048 7.293295 4.193998 2.800377 5.355771 2.392090 4.597172 6.037170 2.428314 1.397854 1.393464 0.000000 7.779173 6.809475 1.455870 4.914581 5.736904 3.780016 6.843633 5.724325 2.400165 5.968509 7.976194 7.221824 8.118670 0.000000 1.425934 6.208131 6.491711 5.194526 4.109464 5.440132 4.944970 6.343280 5.823075 2.700451 4.807614 2.378152 3.667254 7.179239 0.000000 6.572597 3.991426 2.728638 2.113532 3.409801 1.098242 4.333075 2.712319 2.164580 4.244486 5.680132 5.596171 6.189256 4.088357 6.413308 0.000000 5.155439 4.290215 2.711120 2.116290 2.764176 1.097667 4.053565 3.359636 2.169291 3.025889 5.188441 4.406222 5.304986 4.059867 4.790911 1.751672 0.000000 6.794250 4.312934 2.100981 2.759845 3.824207 2.162131 4.633932 3.208877 1.097445 4.593755 5.894622 5.847345 6.394009 2.657054 6.663352 2.498960 3.068717 0.000000 5.398466 4.559706 2.103623 2.739225 3.225840 2.162249 4.335635 3.750608 1.097939 3.462358 5.380542 4.681200 5.499713 2.628726 5.091931 3.066095 2.526722 1.767261 0.000000 6.985818 2.131667 4.859261 2.244489 3.326698 2.982240 3.266258 1.081242 3.703936 4.705775 4.588085 5.693589 5.643751 5.842752 7.376147 2.787984 3.923945 3.275554 4.271493 0.000000 6.222271 1.010677 6.730450 3.192748 3.205884 4.579863 2.123171 2.116995 5.349463 4.474804 2.868200 4.863822 4.222535 7.634808 7.065460 4.804988 5.264123 5.056072 5.463640 2.498479 0.000000 2.689697 4.361551 4.439092 2.891846 2.131183 3.053657 3.377717 4.160660 3.600623 1.083059 3.912463 2.195540 3.431093 5.357809 2.396245 4.043644 2.516326 4.434346 3.076993 5.128368 5.334157 0.000000 4.547282 2.857481 8.020969 4.436230 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13220 0.85949 0.93786 0.88050 1.19407 0.98402 1.29893 0.35930 0.13841 0.45330 1.15907 0.83116 0.82838 0.69566 1.00259 1.00246 1.14758 0.11742 0.15727 0.42893 1.15936 0.83097 0.84045 0.74372 1.01651 1.03158 1.00283 0.20557 0.21255 0.21400 1.17421 0.81394 0.74513 0.33664 0.90682 0.90008 0.84857 -0.19311 -0.12251 0.18992 1.17423 0.81369 0.74980 0.45684 0.91420 0.92770 0.82244 -0.08745 -0.08394 0.18490 1.17419 0.81414 0.72108 0.66563 0.89869 0.91996 0.88969 0.13136 0.21015 0.14133 1.17422 0.81389 0.75845 0.27396 0.93524 0.84383 0.86229 -0.07617 0.01750 0.18126 1.17428 0.81411 0.75124 0.51467 0.83622 0.95630 0.83839 0.17198 0.15756 0.24616 1.17433 0.81418 0.73642 0.60415 0.84224 0.90463 0.89217 0.09854 0.21082 0.11986 1.17421 0.81396 0.73843 0.56333 0.90831 0.93156 0.83159 0.20028 0.16261 0.29940 1.17430 0.81413 0.74572 0.52059 0.90944 0.93133 0.80469 0.06383 0.12149 0.24809 1.17435 0.81395 0.77426 0.25929 0.92554 0.80526 0.84645 -0.01707 -0.08457 0.17010 1.17428 0.81412 0.74621 0.53477 0.93308 0.90524 0.81467 0.16329 0.02456 0.24327 1.17424 0.81437 0.73529 0.67009 0.90978 0.93186 0.86172 0.17987 0.22757 0.14250 1.17428 0.81430 0.74845 0.67616 0.89146 0.82326 0.95239 0.16659 0.14223 0.17363 0.51518 0.25370 0.51869 0.28328 0.52021 0.25419 0.52207 0.28020 0.51837 0.21039 0.49907 0.20022 0.52110 0.22640 0.51999 0.24862 0.51520 0.23698 0.51421 0.24254 0.51703 0.25530 0.52025 0.28839 0.51791 0.25379 0.51711 0.23488 0.51707 0.26170 0.51711 0.26326 -0.6077 -0.5761 -0.5214 0.9864 -98.3403 -66.6218 -93.1703 -6.8341 2.3163 4.8981 -12.2962 19.4224 -7.1262 -6.8341 2.3163 4.8981 53.9678 -42.8090 5.2079 12.4747 -16.4342 -24.2538 7.5960 -2.3086 1.6740 7.5811 -3788.5282 -1303.4478 -263.6425 -106.5430 55.3856 31.0922 47.6503 -16.5675 1.7572 -805.8113 -657.1875 -324.4288 21.9312 -18.2672 11.4480 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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s3;s1;s6;s6;s9;s9;s8;s2;s10;s11;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588555 0.000000 7.019387 6.008885 0.000000 5.115550 2.290932 3.842832 0.000000 3.762580 2.285175 4.723140 1.454284 0.000000 5.779561 3.753303 2.488412 1.508645 2.652006 0.000000 4.204051 1.401514 5.973476 2.332628 1.437282 3.800987 0.000000 6.021374 1.402230 4.847229 1.397087 2.283516 2.595985 2.282412 0.000000 6.003054 4.633599 1.476494 2.555067 3.383557 1.550232 4.564953 3.582625 0.000000 2.496747 3.628594 4.939051 2.639251 1.424183 3.337140 2.471842 3.691195 3.771404 0.000000 3.693441 2.559629 7.149136 3.684370 2.493484 5.090961 1.413688 3.671207 5.742464 2.887910 0.000000 1.412093 4.177338 6.289575 3.848691 2.431321 4.724810 2.797946 4.646007 5.108286 1.409259 2.464565 0.000000 2.382272 3.770050 7.267667 4.257033 2.831380 5.448102 2.413426 4.642671 5.950609 2.477995 1.403988 1.429645 0.000000 7.693762 7.072693 1.473740 5.036417 5.776003 3.839317 6.987453 5.990144 2.484604 5.856174 8.074646 7.100862 8.108556 0.000000 1.460089 6.420823 6.528966 5.431417 4.300398 5.717587 5.118382 6.566425 5.773390 2.878039 4.910375 2.450057 3.721882 7.103474 0.000000 6.835234 4.096595 2.690458 2.163263 3.526752 1.105415 4.468828 2.751156 2.162008 4.373608 5.836322 5.737556 6.352943 4.071562 6.788957 0.000000 5.482498 4.377358 2.707714 2.155046 2.901011 1.111356 4.190444 3.369242 2.175367 3.210413 5.349186 4.591928 5.494629 4.108217 5.240434 1.775737 0.000000 6.602260 4.510603 2.104649 2.812120 3.738668 2.179009 4.664979 3.463959 1.107307 4.360915 5.872743 5.609822 6.257760 2.717916 6.530830 2.493596 3.087774 0.000000 5.127271 4.714271 2.175333 2.772400 3.095790 2.193314 4.334233 3.938276 1.120037 3.131710 5.316476 4.363388 5.310486 2.800436 4.855443 3.091120 2.559048 1.783048 0.000000 7.103966 2.174955 5.043624 2.247960 3.352509 3.003920 3.310209 1.088882 3.951007 4.740620 4.656418 5.733477 5.703341 6.174069 7.604002 2.745715 3.863640 3.659526 4.538186 0.000000 6.328348 1.016938 6.911836 3.267294 3.268995 4.684046 2.157059 2.158122 5.548404 4.558015 2.925446 4.936009 4.284329 7.947616 7.274506 4.901631 5.339110 5.312449 5.665837 2.558114 0.000000 2.793014 4.473513 4.313902 2.966603 2.188522 3.141957 3.466444 4.244337 3.385233 1.094115 3.982021 2.191380 3.476346 5.189182 2.580785 4.218741 2.776272 4.182736 2.676574 5.205725 5.453574 0.000000 4.555675 2.910194 8.105444 4.528860 3.493010 5.997254 2.198368 4.227257 6.673086 3.983456 1.095596 3.458222 2.173461 9.020971 5.866597 6.647989 6.323438 6.694354 6.299308 5.084937 2.891032 5.077570 0.000000 2.535713 4.714406 8.285074 5.350658 3.924451 6.530484 3.420718 5.687186 6.986180 3.446827 2.181689 2.169473 1.094077 9.067677 3.993306 7.444358 6.536948 7.287915 6.283314 6.730481 5.095773 4.353153 2.523675 0.000000 6.834579 6.360955 1.029010 4.090105 4.852113 2.665624 6.200324 5.230441 2.085895 4.878751 7.323030 6.223142 7.316354 2.091351 6.197745 2.932672 2.443273 2.976304 2.560709 5.506991 7.308214 4.103713 8.329608 8.311182 0.000000 8.251064 7.058816 2.117299 5.230594 6.063156 4.175757 7.128207 5.975291 2.778627 6.327828 8.249124 7.551222 8.420891 1.106175 7.805753 4.278700 4.691111 2.548455 3.202985 6.034693 7.849491 5.811216 9.118330 9.388813 2.985068 0.000000 7.156810 7.253007 2.188741 5.274338 5.746812 4.249912 6.973642 6.328199 2.801861 5.600460 7.914402 6.718818 7.787387 1.118830 6.492515 4.725602 4.439766 3.105939 2.654203 6.671879 8.155151 4.885403 8.884296 8.672540 2.599677 1.791601 0.000000 8.519875 8.036958 2.120134 5.930073 6.714374 4.608527 7.969684 6.892493 3.427100 6.743103 9.072737 8.001361 9.071459 1.104777 7.804515 4.704557 4.724728 3.726552 3.797561 7.010575 8.915922 5.987390 10.037682 10.027479 2.388017 1.782590 1.800142 0.000000 2.047965 7.433119 7.489204 6.528610 5.368255 6.802537 6.095344 7.644050 6.805116 3.953095 5.728025 3.332877 4.429815 7.968408 1.100387 7.871068 6.291631 7.561065 5.855357 8.689958 8.249464 3.674013 6.603239 4.458361 7.119810 8.696558 7.278475 8.618467 0.000000 2.131596 6.393401 6.236260 5.209260 4.222859 5.353562 5.173957 6.403082 5.599833 2.861434 5.144151 2.770555 4.091929 6.962483 1.108610 6.363944 4.697601 6.476796 4.824149 7.398488 7.284824 2.373264 6.140501 4.494099 5.765533 7.750228 6.474831 7.579133 1.805244 0.000000 2.132018 6.405541 5.830272 5.216797 4.227662 5.351383 5.182888 6.415144 5.129508 2.862330 5.153435 2.774287 4.098643 6.238375 1.108626 6.443632 4.974363 5.850526 4.123452 7.413280 7.301671 2.368348 6.151278 4.500350 5.575742 6.919915 5.539302 6.953914 1.805077 1.808337 0.000000 0.7223569 0.3726556 0.2577366 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6828 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.52D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.436613926008 -650.514272128200 -0.077658202192 -650.663340568179 -0.149068439979 -650.406837852986 0.256502715192 -650.674176719159 -0.267338866173 -650.702186577012 -0.028009857853 -650.702296463455 -0.000109886442 -650.702311339673 -0.000014876219 -650.702312590978 -0.000001251305 -650.702338427187 -0.000025836209 -650.702338529562 -0.000000102375 -650.702338643564 -0.000000114002 -650.702338760324 -0.000000116760 -650.702338765742 -0.000000005418 -650.702338765968 -0.000000000226 -650.702338765994 -0.000000000026 -650.702338766003 -0.000000000010 -650.702338766 17 6.485713864913e+02 -3.434835815881e+03 1.175981919188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39075324e-01 -2.26640285e-01 -2.05130514e-01 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 8 7 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 1 1 1 0.034235783 0.016381052 -0.006621942 0.016368031 -0.029702891 -0.009626336 -0.006731437 -0.009037049 0.005372011 -0.016119719 0.009716281 0.007419357 0.001369427 0.018019498 0.001392985 -0.011680572 0.002296906 0.003402170 0.019863387 -0.014413838 -0.007645797 -0.010419149 -0.008033420 0.001448784 0.006184842 -0.003651478 0.008102823 -0.014332647 -0.006476666 0.002830872 0.001944626 0.000862093 -0.000323945 -0.033925831 0.000153789 0.009187170 0.021653348 -0.015901025 -0.008288997 -0.010091667 0.005241888 0.003414672 0.004551265 0.018793884 0.001696996 -0.006292938 -0.000839440 0.001845272 0.001047017 0.007252156 0.003868239 -0.002944080 -0.004028067 -0.002707064 0.011432475 0.003509126 -0.010435626 -0.005508826 -0.001015230 0.001854948 0.002441230 -0.005353928 -0.001394015 -0.000595740 0.007356702 0.001334747 0.005258201 -0.004596161 -0.002097411 0.004368885 0.003504487 -0.000645267 0.001211388 0.005029003 0.009664748 -0.000671741 -0.005082815 -0.003053061 0.004765575 0.007632587 -0.013656840 -0.006611049 0.003720352 0.000933085 0.006230286 0.002253273 -0.001297497 -0.007487503 -0.002419420 0.005931545 -0.009512868 -0.001171650 -0.001906626 0.034235783 0.009760477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.719648720580 -650.719729696206 -0.000080975626 -650.719728109546 0.000001586660 -650.719730502246 -0.000002392700 -650.719699252304 0.000031249942 -650.719699389926 -0.000000137623 -650.719699416491 -0.000000026565 -650.719699514030 -0.000000097539 -650.719699519640 -0.000000005610 -650.719699519728 -0.000000000088 -650.719699519775 -0.000000000047 -650.719699519737 0.000000000038 -650.719699520 12 6.474584634735e+02 -3.403593277971e+03 1.161110451981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.779267 -14.036546 -13.973070 -9.949650 -9.942368 -9.928293 -9.924399 -9.910509 -9.905886 -9.903611 -9.898131 -9.894668 -9.893525 -9.893445 -9.893109 -0.953985 -0.889560 -0.811347 -0.757812 -0.721500 -0.671752 -0.670243 -0.644830 -0.623495 -0.592976 -0.552906 -0.545314 -0.529953 -0.498673 -0.482520 -0.453794 -0.433908 -0.424925 -0.406346 -0.402708 -0.397698 -0.395715 -0.383291 -0.366517 -0.364594 -0.359346 -0.346872 -0.340028 -0.336252 -0.317833 -0.313143 -0.308080 -0.298323 -0.289647 -0.269254 -0.248133 -0.235621 -0.177251 -0.168453 -0.158426 -0.038088 0.004079 0.029713 0.050095 0.056126 0.070022 0.091864 0.097578 0.108387 0.114974 0.121664 0.122869 0.131411 0.136729 0.153279 0.160651 0.164572 0.170082 0.173289 0.175551 0.177940 0.185733 0.189825 0.196755 0.199730 0.207811 0.218523 0.227444 0.237586 0.241580 0.244645 0.257172 0.263053 0.271051 0.285953 0.291045 0.298952 0.300620 0.306411 0.325571 0.337234 0.342401 0.346627 0.356082 0.360730 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2.889990 2.349465 2.920181 2.926071 2.924111 2.871831 2.885995 2.930355 2.807167 2.553800 2.832071 2.530375 2.654347 2.716578 2.634831 2.677186 2.695435 2.766407 2.857235 2.803676 2.703649 2.592093 2.748652 2.792861 2.964907 2.856408 2.964542 3.071437 3.822343 3.365496 5.373188 57.408228 57.406928 57.390814 57.392342 57.408187 57.407194 57.404460 57.398066 57.392207 57.398695 57.391738 57.383456 80.072811 80.072979 105.841205 6.474584634735D+02 PT1678.800S 2017-04-21T15:02:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N 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 H H H -0.238069 -0.370519 -0.257553 0.400308 0.127586 -0.566227 0.215531 -0.460920 -0.397341 -0.623668 -0.333607 0.332446 -0.353510 -0.647290 -0.562756 0.231121 0.198033 0.225603 0.197726 0.271243 0.300708 0.252501 0.231385 0.247825 0.243251 0.227665 0.191364 0.228301 0.248005 0.221229 0.219628 0.00000 -9.92829 -9.92440 -9.91051 -9.90589 -9.90361 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85936 0.94468 0.90355 1.16769 0.95796 1.30292 0.37369 0.15873 0.47068 1.15912 0.83118 0.82514 0.72196 0.98812 0.98884 1.14649 0.14224 0.15753 0.44231 1.15935 0.83107 0.83410 0.74170 1.02083 1.07712 0.94632 0.23796 0.28650 0.15694 1.17429 0.81401 0.74319 0.38695 0.89018 0.88946 0.83499 -0.18594 -0.12778 0.19619 1.17430 0.81378 0.74583 0.50948 0.89696 0.91221 0.81476 -0.10618 -0.09549 0.19652 1.17424 0.81417 0.72019 0.68031 0.88962 0.90875 0.88191 0.14582 0.20971 0.13864 1.17429 0.81397 0.75599 0.31836 0.92757 0.82219 0.85296 -0.07763 0.00871 0.18905 1.17435 0.81416 0.75165 0.52323 0.81769 0.94853 0.83024 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H H H H -0.271608 -0.402908 -0.291881 0.384463 0.137824 -0.563344 0.214537 -0.441031 -0.367389 -0.566057 -0.321899 0.306298 -0.347514 -0.624727 -0.537270 0.232085 0.194854 0.221025 0.197264 0.268341 0.301886 0.243711 0.227449 0.246437 0.250257 0.226416 0.188485 0.220154 0.241373 0.216708 0.216061 0.00000 -2.94879165e-01 -1.93002675e-01 -7.87746937e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7495 -0.4906 -0.0200 0.8960 -96.3904 -66.4316 -93.2602 -7.8563 0.1411 4.3834 -11.0297 18.9291 -7.8994 -7.8563 0.1411 4.3834 50.5002 -41.8671 5.4516 18.6794 -9.5470 -14.0760 2.2817 1.2496 3.1343 5.5004 -3726.2756 -1415.8654 -255.8100 -112.0202 22.7385 55.0083 65.1001 -3.9083 36.6181 -815.6849 -638.5504 -354.8663 37.0653 -18.3464 11.8091 0 -650.7196995 6.68E-9 6.657E-5 -8.2002963,14.0733437,-5.8730474,-5.8409912,0.1049296,3.2589841 C01 [X(C12H16N2O1)] -0.2948792 -0.1930027 -0.0078775 @ 0.000229426 0.000066179 -0.000069689 -0.000004390 0.000050411 0.000025227 -0.000167112 -0.000056198 0.000138860 0.000045959 -0.000045289 -0.000032691 0.000046283 -0.000042864 0.000002167 -0.000029344 0.000015404 -0.000022168 -0.000089952 0.000002328 0.000019615 0.000061076 0.000043607 0.000022914 0.000203102 -0.000066923 -0.000059967 -0.000023002 0.000009863 0.000002708 -0.000028593 0.000059065 0.000015324 -0.000215912 -0.000196961 0.000037288 0.000063765 -0.000111113 -0.000037363 -0.000051470 0.000163754 -0.000125351 -0.000061084 0.000169855 0.000039261 0.000017482 0.000014741 -0.000018646 0.000016267 -0.000005781 -0.000015109 -0.000016245 0.000010027 0.000019027 -0.000062883 -0.000012144 0.000019056 0.000017746 0.000018394 0.000022075 -0.000017504 0.000006159 -0.000045541 0.000042659 -0.000012026 -0.000009736 -0.000007241 0.000005067 -0.000002245 -0.000030190 0.000047002 0.000006880 0.000064096 0.000039919 0.000008327 0.000031700 -0.000006136 0.000016695 -0.000009519 -0.000044813 0.000048150 0.000011720 -0.000042698 0.000009101 -0.000015650 -0.000048992 -0.000005943 -0.000012366 -0.000011529 -0.000019218 -0.000008825 -0.000018308 0.000010994 188.1411999999999 AuxInfo=1/0/N:14,15,13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s3;s1;s6;s6;s9;s9;s8;s2;s10;s11;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000016184 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s3;s1;s6;s6;s9;s9;s8;s2;s10;s11;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16199.inp" -scrdir="/scratch/" chk=000016184-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 000016184 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000251 0.000074 0.011949 0.003845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.3046607335 182 424 182 55 55 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 31 31 31 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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s3;s1;s6;s6;s9;s9;s8;s2;s10;s11;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588556 0.000000 7.019387 6.008885 0.000000 5.115551 2.290932 3.842832 0.000000 3.762580 2.285175 4.723140 1.454284 0.000000 5.779561 3.753304 2.488411 1.508645 2.652007 0.000000 4.204051 1.401514 5.973476 2.332629 1.437282 3.800987 0.000000 6.021374 1.402230 4.847229 1.397086 2.283516 2.595985 2.282412 0.000000 6.003054 4.633599 1.476494 2.555067 3.383557 1.550232 4.564953 3.582625 0.000000 2.496747 3.628595 4.939050 2.639251 1.424184 3.337140 2.471843 3.691195 3.771403 0.000000 3.693442 2.559629 7.149136 3.684369 2.493484 5.090962 1.413688 3.671207 5.742464 2.887910 0.000000 1.412093 4.177338 6.289574 3.848691 2.431321 4.724810 2.797946 4.646007 5.108285 1.409259 2.464564 0.000000 2.382272 3.770050 7.267667 4.257033 2.831380 5.448103 2.413427 4.642671 5.950609 2.477995 1.403989 1.429645 0.000000 7.693762 7.072693 1.473740 5.036417 5.776003 3.839317 6.987453 5.990143 2.484603 5.856173 8.074646 7.100861 8.108556 0.000000 1.460088 6.420823 6.528966 5.431417 4.300398 5.717588 5.118383 6.566425 5.773390 2.878039 4.910375 2.450057 3.721882 7.103474 0.000000 6.835234 4.096596 2.690457 2.163262 3.526752 1.105414 4.468828 2.751156 2.162007 4.373608 5.836322 5.737556 6.352943 4.071561 6.788957 0.000000 5.482497 4.377358 2.707714 2.155046 2.901011 1.111356 4.190444 3.369242 2.175367 3.210412 5.349185 4.591928 5.494628 4.108217 5.240434 1.775737 0.000000 6.602261 4.510604 2.104648 2.812120 3.738668 2.179009 4.664980 3.463959 1.107307 4.360916 5.872744 5.609822 6.257761 2.717916 6.530831 2.493595 3.087774 0.000000 5.127270 4.714271 2.175333 2.772400 3.095789 2.193313 4.334233 3.938276 1.120037 3.131709 5.316475 4.363387 5.310486 2.800436 4.855442 3.091119 2.559048 1.783048 0.000000 7.103967 2.174955 5.043624 2.247960 3.352509 3.003920 3.310209 1.088881 3.951007 4.740620 4.656418 5.733476 5.703341 6.174069 7.604002 2.745716 3.863640 3.659527 4.538186 0.000000 6.328349 1.016937 6.911836 3.267294 3.268994 4.684046 2.157059 2.158122 5.548404 4.558016 2.925447 4.936009 4.284330 7.947616 7.274506 4.901631 5.339109 5.312450 5.665836 2.558113 0.000000 2.793014 4.473513 4.313903 2.966603 2.188522 3.141958 3.466445 4.244337 3.385233 1.094115 3.982020 2.191379 3.476345 5.189182 2.580785 4.218741 2.776272 4.182736 2.676573 5.205725 5.453574 0.000000 4.555675 2.910193 8.105443 4.528860 3.493009 5.997253 2.198367 4.227256 6.673086 3.983456 1.095596 3.458221 2.173461 9.020971 5.866597 6.647988 6.323438 6.694354 6.299307 5.084936 2.891032 5.077569 0.000000 2.535713 4.714406 8.285074 5.350657 3.924451 6.530484 3.420718 5.687186 6.986180 3.446827 2.181689 2.169473 1.094077 9.067676 3.993305 7.444358 6.536947 7.287915 6.283313 6.730481 5.095773 4.353152 2.523675 0.000000 6.834579 6.360955 1.029010 4.090105 4.852114 2.665624 6.200325 5.230441 2.085896 4.878751 7.323030 6.223142 7.316354 2.091351 6.197746 2.932672 2.443273 2.976304 2.560710 5.506991 7.308214 4.103714 8.329608 8.311182 0.000000 8.251064 7.058817 2.117299 5.230593 6.063156 4.175756 7.128207 5.975291 2.778627 6.327828 8.249124 7.551222 8.420891 1.106175 7.805753 4.278700 4.691110 2.548455 3.202985 6.034693 7.849491 5.811216 9.118330 9.388812 2.985068 0.000000 7.156810 7.253007 2.188741 5.274338 5.746812 4.249911 6.973642 6.328199 2.801861 5.600460 7.914402 6.718817 7.787387 1.118830 6.492515 4.725602 4.439766 3.105938 2.654203 6.671879 8.155151 4.885404 8.884295 8.672540 2.599678 1.791601 0.000000 8.519876 8.036959 2.120135 5.930073 6.714374 4.608527 7.969684 6.892492 3.427100 6.743103 9.072737 8.001361 9.071459 1.104778 7.804516 4.704557 4.724729 3.726552 3.797561 7.010576 8.915922 5.987391 10.037682 10.027479 2.388017 1.782590 1.800143 0.000000 2.047965 7.433120 7.489204 6.528610 5.368256 6.802537 6.095345 7.644050 6.805116 3.953095 5.728026 3.332878 4.429815 7.968408 1.100387 7.871068 6.291631 7.561065 5.855356 8.689958 8.249465 3.674013 6.603239 4.458361 7.119810 8.696557 7.278475 8.618467 0.000000 2.131595 6.393402 6.236261 5.209260 4.222860 5.353563 5.173957 6.403083 5.599833 2.861434 5.144151 2.770555 4.091929 6.962483 1.108611 6.363945 4.697601 6.476796 4.824149 7.398489 7.284825 2.373264 6.140501 4.494098 5.765534 7.750228 6.474831 7.579134 1.805243 0.000000 2.132017 6.405541 5.830272 5.216797 4.227662 5.351383 5.182888 6.415144 5.129508 2.862329 5.153434 2.774286 4.098643 6.238375 1.108625 6.443631 4.974363 5.850526 4.123452 7.413279 7.301671 2.368347 6.151277 4.500349 5.575742 6.919915 5.539302 6.953915 1.805077 1.808336 0.000000 C12H16N2O 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 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,13,11,6,9,10,8,4,12,5,7,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s1s10;s11s12;s3;s1;s6;s6;s9;s9;s8;s2;s10;s11;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7223569 0.3726556 0.2577366 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= 7503 NPrTT= 38038 LenC2= 6828 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.52D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.479609852867 -650.547149333260 -0.067539480393 -650.681905215491 -0.134755882231 -650.694933385997 -0.013028170507 -650.718323779963 -0.023390393965 -650.719632492269 -0.001308712306 -650.719667731746 -0.000035239478 -650.719682852220 -0.000015120473 -650.719703635823 -0.000020783604 -650.719703433398 0.000000202425 -650.719703919508 -0.000000486110 -650.719703995428 -0.000000075920 -650.719704003708 -0.000000008280 -650.719704003945 -0.000000000236 -650.719704003959 -0.000000000014 -650.719704003977 -0.000000000018 -650.719704004 16 6.474584493351e+02 -3.403593237974e+03 1.161110423902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.53D+02 9.53D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 9.99D+01 1.49D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 6.56D-01 7.24D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.79D-04 1.15D-03. 52 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 2.75D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.59D-12 9.53D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 7.60D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.080 10.676 177.833 -13.657 4.760 89.119 316.179 39.906 345.032 -41.891 15.593 146.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1625.400S 2017-04-21T15:09:19.000+02:00 -18.77927 -14.03655 -13.97307 -9.94965 -9.94237 -9.92830 -9.92440 -9.91051 -9.90589 -9.90361 -9.89813 -9.89467 -9.89352 -9.89345 -9.89311 -0.95398 -0.88956 -0.81135 -0.75782 -0.72150 -0.67175 -0.67024 -0.64483 -0.62349 -0.59298 -0.55291 -0.54531 -0.52995 -0.49867 -0.48252 -0.45379 -0.43391 -0.42492 -0.40635 -0.40271 -0.39770 -0.39571 -0.38329 -0.36652 -0.36459 -0.35935 -0.34687 -0.34003 -0.33625 -0.31783 -0.31314 -0.30808 -0.29832 -0.28965 -0.26925 -0.24813 -0.23562 -0.17725 -0.16845 -0.15843 -0.03809 0.00408 0.02971 0.05009 0.05613 0.07002 0.09186 0.09757 0.10839 0.11497 0.12166 0.12287 0.13141 0.13673 0.15328 0.16065 0.16457 0.17009 0.17329 0.17555 0.17794 0.18573 0.18983 0.19676 0.19973 0.20781 0.21852 0.22745 0.23759 0.24158 0.24463 0.25717 0.26305 0.27105 0.28596 0.29108 0.29895 0.30062 0.30641 0.32558 0.33723 0.34240 0.34663 0.35608 0.36073 0.36532 0.37164 0.38316 0.38771 0.39672 0.40579 0.41727 0.42021 0.42450 0.43010 0.43853 0.44849 0.46947 0.47517 0.50283 0.51463 0.52395 0.53729 0.55020 0.56693 0.57093 0.58701 0.60594 0.62101 0.64662 0.66068 0.68794 0.70344 0.73913 0.75679 0.78568 0.79347 0.79987 0.82235 0.83375 0.85280 0.87628 0.89076 0.93633 0.94786 0.95564 0.96684 0.98587 0.98981 1.02733 1.03500 1.04615 1.05693 1.06364 1.07326 1.08496 1.10602 1.11964 1.13053 1.14451 1.16612 1.19993 1.21202 1.23326 1.25121 1.29058 1.33624 1.36636 1.45603 1.46591 1.50079 1.80871 22.31920 22.51798 22.52136 22.53986 22.57569 22.59614 22.60975 22.65886 22.67885 22.72431 22.75378 22.81350 31.50318 31.50379 41.57377 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 27 28 29 30 31 O N 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 H H H -0.271592 -0.402873 -0.291915 0.384375 0.137889 -0.563287 0.214404 -0.441046 -0.367330 -0.565996 -0.321808 0.306201 -0.347504 -0.624716 -0.537256 0.232083 0.194846 0.221020 0.197253 0.268352 0.301889 0.243707 0.227433 0.246437 0.250261 0.226408 0.188479 0.220149 0.241372 0.216705 0.216059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.271592 -0.100984 -0.041654 0.384375 0.137889 -0.136358 0.214404 -0.172694 0.050943 -0.322289 -0.094374 0.306201 -0.101067 0.010320 0.136880 0.00000 -2.87435245e-01 -2.03699662e-01 -1.26525164e-02 1.80079532e+02 1.06757091e+01 1.77833067e+02 -1.36568112e+01 4.75999293e+00 8.91190595e+01 -8.2341 -0.0007 -0.0006 -0.0006 4.3906 8.9667 26.8577 56.4384 66.5664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6539 56.4350 66.5577 90.1211 102.5537 149.9385 171.2438 173.5689 222.7475 244.4801 246.0061 273.1165 318.8566 365.3992 384.7911 424.1933 431.2200 480.1791 489.6390 507.8772 575.7223 596.1553 641.5444 654.8438 694.8023 746.1391 760.2519 790.4064 797.0130 804.6271 817.3781 840.4894 906.6697 933.5595 960.0784 996.2259 1002.0093 1034.8758 1057.8968 1093.7900 1106.0950 1114.8361 1127.5030 1133.5338 1155.9657 1163.3157 1190.2428 1207.7190 1242.5506 1248.3488 1273.0390 1292.6605 1305.9762 1320.0151 1363.2135 1395.5604 1422.1387 1433.0502 1438.2126 1447.8551 1461.8130 1463.9553 1464.4448 1469.4665 1477.0077 1479.2963 1489.4480 1498.4546 1561.4532 1594.7097 1632.8867 2854.0102 2867.2155 2948.4001 2954.3067 3007.5568 3009.7720 3031.1454 3046.5716 3071.5336 3117.2858 3134.6836 3153.5542 3170.1024 3219.2373 3442.2035 3616.4347 3.3307 3.1984 1.8274 3.3231 2.7395 3.8985 2.7597 3.2826 1.5428 1.2760 1.8605 3.3927 4.3700 4.1123 4.8067 2.8838 4.0113 2.9704 1.3860 3.8548 4.4947 2.6339 2.1371 1.9259 3.7948 3.8643 3.2090 1.4064 1.5637 1.5465 3.3966 1.7538 4.7854 1.3292 2.1340 3.9796 1.9217 2.9150 2.5119 1.4981 1.2869 1.2625 1.7188 1.2529 1.3938 3.0769 2.7579 1.6020 2.2433 1.4889 1.2528 1.6254 2.2263 1.8212 1.4006 5.1500 1.9111 1.1491 1.5180 1.2053 2.6135 1.1293 1.0508 1.1425 1.2504 2.7580 1.0625 1.0693 6.3425 6.4352 7.0917 1.0698 1.0583 1.0336 1.0667 1.0856 1.0744 1.1034 1.0957 1.0995 1.0985 1.0893 1.0907 1.0955 1.0982 1.0744 1.0809 0.0014 0.0060 0.0048 0.0159 0.0170 0.0516 0.0477 0.0583 0.0451 0.0449 0.0663 0.1491 0.2618 0.3235 0.4193 0.3057 0.4395 0.4035 0.1958 0.5858 0.8778 0.5515 0.5182 0.4866 1.0793 1.2676 1.0928 0.5177 0.5852 0.5899 1.3370 0.7299 2.3178 0.6825 1.1590 2.3271 1.1368 1.8393 1.6563 1.0560 0.9276 0.9245 1.2874 0.9485 1.0974 2.4534 2.3020 1.3767 2.0406 1.3671 1.1962 1.6002 2.2372 1.8697 1.5335 5.9095 2.2773 1.3904 1.8499 1.4887 3.2904 1.4260 1.3278 1.4535 1.6071 3.5560 1.3888 1.4146 9.1111 9.6422 11.1407 5.1343 5.1261 5.2937 5.4855 5.7856 5.7341 5.9728 5.9917 6.1114 6.2896 6.3064 6.3906 6.4863 6.7058 7.5002 8.3291 0.5675 0.4019 3.3007 9.9718 2.1291 0.0261 2.0208 2.9053 0.1443 2.4520 2.7994 6.0991 2.8931 0.8259 3.1466 8.2174 3.4739 19.3272 97.0460 2.4953 5.2878 7.3600 72.4362 63.6911 2.0518 1.5854 2.6336 30.1708 42.4360 10.3380 12.0457 32.9816 18.3659 0.0070 3.1207 40.0195 10.1263 4.3253 25.1122 29.5708 9.7808 0.2242 13.5832 1.1627 2.7098 40.9443 125.4756 23.4543 13.6058 17.0802 2.9558 10.6747 13.3991 9.1388 8.1122 18.8010 33.3468 1.6105 10.3495 23.8407 62.8625 4.9047 11.4719 10.7378 0.1526 90.5682 20.4129 5.2980 2.2577 24.3042 31.1919 80.1346 166.9158 56.7821 40.4098 29.1086 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