Gaussian 09 GINC-KIMIK2030 CBGUSER 000087032 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:11,12,13,9,10,5,8,6,7,4,14,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3CC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s6;s7;s9s10;s1s2s3;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20887.inp" -scrdir="/scratch/" chk=000087032.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 000087032 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 16 14 14 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 8 14 28 14 29 30 5 6 7 8 15 16 9 11 10 12 17 18 13 19 13 20 21 22 23 24 25 26 27 1.2298 1.4384 1.3916 1.0153 1.3835 1.0144 1.0145 1.4958 1.395 1.395 1.5319 1.0971 1.0971 1.3949 1.4938 1.395 1.4938 1.0948 1.0952 1.3948 1.0868 1.3949 1.0867 1.0934 1.0948 1.0962 1.0948 1.0934 1.0962 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 14 29 5 5 6 4 4 4 8 8 15 4 4 9 4 4 10 2 2 2 5 5 17 6 6 13 7 7 13 6 6 6 21 21 22 7 7 7 24 24 25 9 9 10 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 28 28 29 30 30 6 7 7 8 15 16 15 16 16 9 11 11 10 12 12 5 17 18 17 18 18 13 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 27 2 3 3 123.6031 118.1386 118.2536 121.6826 121.1793 117.1381 120.0058 119.999 119.9952 113.4129 110.8549 110.802 109.3275 109.4785 102.3958 120.007 121.0465 118.9464 119.9929 121.0575 118.9496 112.3901 106.7966 108.655 110.9372 110.8308 106.9977 119.9966 120.9792 119.0242 120.0032 120.9752 119.0216 111.5405 110.671 111.3503 109.7975 106.4113 106.8807 110.6773 111.5269 111.351 109.7961 106.8858 106.415 120.0051 120.0003 119.9947 125.0175 122.8122 112.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 28 28 28 8 8 28 28 29 29 30 30 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 11 11 4 4 4 9 9 9 4 4 12 12 4 4 4 10 10 10 6 6 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 17 18 5 17 18 1 3 1 3 1 2 1 2 8 15 16 8 15 16 9 11 9 11 10 12 10 12 2 17 18 2 17 18 2 17 18 13 19 13 19 21 22 23 21 22 23 13 20 13 20 24 25 26 24 25 26 10 27 10 27 9 27 9 27 -90.0021 148.1236 33.0235 89.197 -32.6773 -147.7774 0.0032 -179.9835 -179.195 0.8183 -179.9975 -0.0105 0.0065 179.9935 89.9972 -33.432 -146.4152 -89.993 146.5778 33.5946 -179.9879 0.0068 0.0023 179.997 179.9888 -0.0025 -0.0014 -179.9927 -179.0586 -59.5699 59.1459 -54.7963 64.6924 -176.5918 56.6327 176.1214 -65.1628 -0.001 -179.952 -179.9958 0.0533 -55.6124 66.9427 -174.3255 124.3823 -113.0626 5.6692 -0.0008 179.9421 179.9907 -0.0664 -66.8188 55.7294 174.4385 113.1898 -124.262 -5.5529 -0.0012 -179.9715 179.9508 -0.0196 0.0021 179.9724 -179.9419 0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6277 LenP2D= 21141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.61D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00197 0.00384 0.00860 0.00896 0.01205 0.01582 0.01652 0.01681 0.01760 0.01869 0.01954 0.02134 0.02155 0.02157 0.02159 0.02163 0.02223 0.04261 0.04485 0.05418 0.05554 0.05572 0.06968 0.07174 0.07251 0.07342 0.09209 0.09836 0.12787 0.13048 0.14830 0.15908 0.15990 0.15998 0.16000 0.16000 0.16003 0.16004 0.16055 0.16142 0.16220 0.16480 0.20079 0.22093 0.22163 0.23227 0.23479 0.24490 0.24965 0.25138 0.25194 0.26321 0.27921 0.29915 0.32909 0.33110 0.34011 0.34040 0.34106 0.34116 0.34237 0.34241 0.34292 0.34361 0.34411 0.34517 0.34816 0.35187 0.35229 0.35423 0.40128 0.42679 0.43229 0.45182 0.45236 0.45294 0.46493 0.46528 0.46915 0.47486 0.47917 0.51667 0.84600 RFO step: Lambda=-5.63511027D-08. 1 2 0.00121961 0.00000098 0.00000130 0.00000104 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 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 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 2.40322 2.77767 2.63418 1.92737 2.63981 1.92272 1.92085 2.87827 2.70031 2.70285 2.94819 2.08957 2.08558 2.67782 2.87774 2.67909 2.87692 2.08923 2.08426 2.66640 2.07272 2.66592 2.07254 2.09123 2.09258 2.08525 2.09449 2.08797 2.08559 2.07118 2.09616 2.07533 2.10181 2.16214 2.03539 2.08016 2.10215 2.08694 2.09317 1.93890 1.94111 1.93384 1.90324 1.87134 1.87280 2.08482 2.12013 2.07816 2.07934 2.12199 2.08155 1.98160 1.89767 1.87633 1.92652 1.89979 1.87863 2.10861 2.08198 2.09260 2.11316 2.07800 2.09202 1.95990 1.94901 1.93172 1.86693 1.87591 1.87629 1.93668 1.97955 1.92919 1.85414 1.87224 1.88728 2.08726 2.09763 2.09830 2.14016 2.12732 2.01570 -1.47458 2.65688 0.62781 1.51710 -0.63462 -2.66369 -0.02240 3.12305 -3.01178 0.13366 -3.02495 0.11282 0.00303 3.14080 1.57517 -0.54829 -2.62978 -1.52009 2.63963 0.55814 -3.09271 0.06249 0.00239 -3.12560 3.09019 -0.07792 -0.00532 3.10976 3.00887 -1.13848 0.91978 -1.12890 1.00694 3.06520 0.89353 3.02937 -1.19556 0.00281 -3.13957 3.13113 -0.01125 -0.99951 1.09755 -3.09596 2.15564 -2.03049 0.05918 0.00316 -3.14097 -3.11254 0.02652 -1.24209 0.84335 2.96618 1.87295 -2.32480 -0.20196 -0.00500 3.13778 3.13738 -0.00302 0.00197 -3.14081 -3.13706 0.00334 0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00007 -0.00018 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00008 -0.00010 0.00009 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00004 -0.00008 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00019 -0.00013 -0.00005 0.00007 -0.00011 -0.00001 0.00004 -0.00011 0.00006 -0.00018 0.00004 0.00003 0.00020 0.00002 -0.00010 -0.00002 0.00007 -0.00005 -0.00001 -0.00005 0.00007 0.00004 0.00000 -0.00019 0.00002 -0.00010 0.00023 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00008 -0.00006 0.00003 0.00009 -0.00007 -0.00007 -0.00002 0.00001 0.00007 0.00009 -0.00005 -0.00010 0.00002 0.00000 -0.00002 0.00006 -0.00015 0.00008 -0.00171 -0.00177 -0.00193 -0.00164 -0.00170 -0.00187 0.00027 0.00047 0.00021 0.00041 0.00046 0.00025 0.00017 -0.00003 0.00041 0.00026 0.00034 0.00048 0.00033 0.00041 0.00013 0.00020 0.00006 0.00013 -0.00012 -0.00004 -0.00005 0.00002 -0.00055 -0.00050 -0.00028 -0.00049 -0.00044 -0.00022 -0.00049 -0.00044 -0.00022 -0.00007 -0.00004 -0.00014 -0.00010 0.00102 0.00115 0.00104 0.00109 0.00122 0.00111 0.00005 0.00002 -0.00002 -0.00006 0.00126 0.00137 0.00130 0.00133 0.00144 0.00137 0.00007 -0.00001 0.00004 -0.00004 -0.00006 0.00002 -0.00003 0.00006 -0.00003 -0.00001 0.00007 0.00002 0.00005 0.00001 0.00002 0.00002 -0.00001 0.00006 -0.00008 0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00011 -0.00015 -0.00003 0.00007 -0.00010 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00006 0.00010 0.00000 -0.00008 0.00001 -0.00010 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00005 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00022 0.00020 0.00027 -0.00178 -0.00179 -0.00173 -0.00046 -0.00033 0.00156 0.00169 0.00080 0.00067 0.00024 0.00011 0.00037 0.00032 0.00040 0.00034 0.00029 0.00037 -0.00011 0.00004 -0.00008 0.00007 0.00004 0.00022 0.00001 0.00019 0.00004 0.00015 -0.00001 0.00008 0.00020 0.00003 0.00003 0.00014 -0.00002 0.00014 0.00009 -0.00001 -0.00006 0.00010 0.00013 0.00012 0.00025 0.00028 0.00027 0.00000 0.00008 -0.00017 -0.00010 0.00056 0.00060 0.00052 0.00074 0.00078 0.00070 -0.00012 -0.00009 -0.00008 -0.00004 0.00006 0.00002 -0.00002 -0.00006 0.00007 -0.00007 -0.00011 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00009 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00007 -0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00019 -0.00025 -0.00020 0.00005 -0.00003 -0.00010 0.00002 -0.00009 0.00007 -0.00016 0.00004 0.00002 0.00023 0.00004 -0.00016 -0.00003 0.00005 -0.00003 -0.00002 -0.00005 0.00008 0.00011 0.00010 -0.00018 -0.00006 -0.00009 0.00013 -0.00003 0.00007 -0.00004 -0.00004 0.00009 -0.00005 0.00008 -0.00006 0.00001 0.00011 -0.00008 -0.00007 0.00002 -0.00003 0.00006 0.00013 -0.00005 -0.00013 0.00004 -0.00001 -0.00003 0.00007 -0.00008 0.00001 -0.00149 -0.00157 -0.00167 -0.00342 -0.00349 -0.00359 -0.00019 0.00014 0.00176 0.00210 0.00125 0.00092 0.00041 0.00008 0.00079 0.00058 0.00074 0.00082 0.00061 0.00078 0.00002 0.00024 -0.00002 0.00020 -0.00008 0.00018 -0.00004 0.00021 -0.00051 -0.00035 -0.00029 -0.00041 -0.00025 -0.00018 -0.00047 -0.00030 -0.00024 0.00006 0.00005 -0.00015 -0.00016 0.00113 0.00129 0.00116 0.00134 0.00150 0.00138 0.00006 0.00009 -0.00019 -0.00015 0.00181 0.00197 0.00182 0.00207 0.00222 0.00207 -0.00005 -0.00010 -0.00004 -0.00008 -0.00001 0.00004 -0.00005 0.00000 2.40330 2.77760 2.63407 1.92740 2.63982 1.92273 1.92085 2.87829 2.70022 2.70281 2.94820 2.08958 2.08558 2.67784 2.87773 2.67907 2.87685 2.08922 2.08419 2.66639 2.07270 2.66594 2.07252 2.09118 2.09258 2.08525 2.09447 2.08799 2.08559 2.07118 2.09635 2.07508 2.10162 2.16219 2.03536 2.08006 2.10216 2.08685 2.09324 1.93874 1.94115 1.93386 1.90347 1.87138 1.87264 2.08479 2.12018 2.07813 2.07932 2.12194 2.08163 1.98170 1.89777 1.87614 1.92646 1.89970 1.87875 2.10858 2.08205 2.09256 2.11313 2.07809 2.09196 1.95998 1.94896 1.93173 1.86704 1.87583 1.87622 1.93670 1.97952 1.92925 1.85427 1.87220 1.88715 2.08729 2.09762 2.09827 2.14023 2.12724 2.01570 -1.47607 2.65532 0.62614 1.51368 -0.63811 -2.66728 -0.02260 3.12319 -3.01002 0.13576 -3.02369 0.11374 0.00344 3.14088 1.57596 -0.54771 -2.62904 -1.51927 2.64025 0.55891 -3.09269 0.06272 0.00237 -3.12540 3.09011 -0.07775 -0.00536 3.10997 3.00835 -1.13883 0.91949 -1.12931 1.00669 3.06502 0.89307 3.02907 -1.19580 0.00287 -3.13952 3.13098 -0.01141 -0.99838 1.09884 -3.09480 2.15698 -2.02899 0.06056 0.00321 -3.14088 -3.11273 0.02636 -1.24028 0.84532 2.96800 1.87502 -2.32257 -0.19989 -0.00505 3.13768 3.13735 -0.00311 0.00196 -3.14077 -3.13711 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.005563 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.746971e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 8 14 28 14 29 30 5 6 7 8 15 16 9 11 10 12 17 18 13 19 13 20 21 22 23 24 25 26 27 1.2717 1.4699 1.394 1.0199 1.3969 1.0175 1.0165 1.5231 1.4289 1.4303 1.5601 1.1058 1.1036 1.417 1.5228 1.4177 1.5224 1.1056 1.1029 1.411 1.0968 1.4107 1.0967 1.1066 1.1073 1.1035 1.1084 1.1049 1.1036 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 14 14 14 29 5 5 6 4 4 4 8 8 15 4 4 9 4 4 10 2 2 2 5 5 17 6 6 13 7 7 13 6 6 6 21 21 22 7 7 7 24 24 25 9 9 10 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 28 28 29 30 30 6 7 7 8 15 16 15 16 16 9 11 11 10 12 12 5 17 18 17 18 18 13 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 27 2 3 3 120.1012 118.9077 120.4251 123.8816 116.6194 119.1845 120.4442 119.573 119.9296 111.0909 111.2172 110.8011 109.0478 107.22 107.3035 119.4513 121.4743 119.0699 119.1375 121.5811 119.2642 113.537 108.7287 107.5057 110.3817 108.8499 107.6373 120.8142 119.2884 119.8973 121.0754 119.0606 119.8638 112.294 111.6702 110.6792 106.9673 107.4816 107.5034 110.9638 113.4199 110.5345 106.2345 107.2715 108.1331 119.5909 120.1853 120.2237 122.6221 121.8866 115.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 28 28 28 8 8 28 28 29 29 30 30 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 11 11 4 4 4 9 9 9 4 4 12 12 4 4 4 10 10 10 6 6 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 8 8 8 8 8 8 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 5 17 18 5 17 18 1 3 1 3 1 2 1 2 8 15 16 8 15 16 9 11 9 11 10 12 10 12 2 17 18 2 17 18 2 17 18 13 19 13 19 21 22 23 21 22 23 13 20 13 20 24 25 26 24 25 26 10 27 10 27 9 27 9 -84.4872 152.2283 35.9709 86.9235 -36.3611 -152.6184 -1.2835 178.9374 -172.5626 7.6583 -173.3167 6.4642 0.1736 179.9546 90.2506 -31.4145 -150.6755 -87.0949 151.2399 31.979 -177.1992 3.5802 0.1369 -179.0837 177.0548 -4.4647 -0.3046 178.1759 172.3953 -65.2303 52.6993 -64.6811 57.6933 175.6229 51.1956 173.5701 -68.5003 0.1609 -179.884 179.4004 -0.6445 -57.2675 62.885 -177.3857 123.509 -116.3385 3.3907 0.1808 -179.9645 -178.3354 1.5193 -71.1665 48.3202 169.9498 107.3121 -133.2011 -11.5715 -0.2864 179.7816 179.7588 -0.1732 0.1131 -179.9549 -179.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:11,12,13,9,10,5,8,6,7,4,14,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3CC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s6;s7;s9s10;s1s2s3;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326662 0.000000 2.295730 2.302973 0.000000 4.715538 3.801939 5.895454 0.000000 3.579045 2.468714 4.471846 1.495770 0.000000 5.926550 4.614145 6.829044 1.394980 2.504043 0.000000 4.911072 4.625472 6.528453 1.395031 2.504001 2.416161 0.000000 2.899702 1.438394 3.672775 2.530854 1.531948 3.359653 3.359564 0.000000 7.063473 5.921506 8.147207 2.416172 3.786155 1.394876 2.789980 4.587973 0.000000 6.236025 5.930349 7.896994 2.416110 3.786100 2.789747 1.394952 4.587900 2.416044 0.000000 6.310357 4.526782 6.706178 2.515343 2.913457 1.493833 3.792888 3.553204 2.488818 4.283416 0.000000 4.112029 4.550996 6.051109 2.515515 2.913596 3.792959 1.493825 3.553205 4.283640 2.488917 5.030601 0.000000 7.195409 6.480949 8.616221 2.789848 4.285618 2.415898 2.416143 5.092107 1.394811 1.394925 3.775133 3.775368 0.000000 1.229829 1.391647 1.383456 4.675658 3.338546 5.706821 5.208500 2.494260 6.966964 6.565043 5.799124 4.723036 7.335100 0.000000 4.191453 2.687195 4.567600 2.146915 1.097064 2.668331 3.354740 2.159372 4.034170 4.517570 2.556615 3.891741 4.787279 3.687330 0.000000 3.129215 2.703096 4.247025 2.146269 1.097081 3.353678 2.668054 2.161319 4.516545 4.033679 3.890402 2.557472 4.786470 3.124117 1.709931 0.000000 3.850011 2.043952 4.303266 2.801040 2.178109 3.186136 3.796230 1.094815 4.361328 4.825016 3.105956 4.303179 5.058169 3.298591 2.537571 3.076552 0.000000 2.613721 2.067895 3.955511 2.796379 2.177051 3.790588 3.181447 1.095185 4.818542 4.355630 4.298469 3.104097 5.051653 2.636535 3.074732 2.541563 1.760421 0.000000 8.017129 6.690477 8.947451 3.407564 4.667124 2.165067 3.876694 5.401820 1.086828 3.394273 2.703491 5.370228 2.144219 7.826609 4.750078 5.465663 5.015106 5.711492 0.000000 6.691951 6.704367 8.540878 3.407443 4.667026 3.876376 2.165025 5.401739 3.394158 1.086745 5.369921 2.703527 2.144225 7.184881 5.466751 4.749752 5.718110 5.009903 4.279556 0.000000 5.834080 3.851348 6.043963 2.815420 2.828887 2.150946 4.139428 2.988535 3.245525 4.800085 1.093432 5.219136 4.442950 5.203552 2.515699 3.896658 2.306868 3.797046 3.506081 5.869160 0.000000 6.387032 4.607160 6.600708 2.877055 2.971394 2.141239 4.175558 3.867994 3.170023 4.785228 1.094846 5.287248 4.382362 5.814382 2.268442 3.772720 3.624642 4.741821 3.390560 5.852824 1.790311 0.000000 7.361982 5.522929 7.707336 3.423959 3.995800 2.150688 4.565502 4.546052 2.578141 4.781614 1.096172 5.913499 3.970563 6.831584 3.637729 4.970630 3.955534 5.237052 2.327208 5.843022 1.753415 1.759908 0.000000 4.068495 4.630136 5.891297 2.876459 2.969884 4.175189 2.141250 3.866068 4.785585 3.170932 5.286425 1.094765 4.383246 4.670626 3.773156 2.266710 4.743423 3.622669 5.853307 3.391854 5.543238 5.317864 6.228266 0.000000 3.235296 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6.976170 3.916239 8.290870 8.327524 6.588389 6.684095 8.909659 2.101651 4.606536 4.654824 4.346698 4.404034 9.000656 9.060431 5.861225 6.431607 7.529689 6.532937 5.973352 7.641962 9.984716 2.163390 0.000000 2.580431 3.251916 1.014499 6.700261 5.295911 7.715254 7.207830 4.553730 9.011846 8.581490 7.666637 6.558540 9.395248 2.096761 5.441281 4.926022 5.246788 4.698422 9.851185 9.145231 7.035432 7.536771 8.684484 6.333210 5.770117 7.375345 10.457907 3.439917 1.731156 0.000000 1.4007405 0.3493445 0.2885306 -9.89711 -9.89447 -9.89108 -9.88700 -9.88533 -9.88462 -9.88445 -9.88300 -9.87102 -0.96495 -0.85463 -0.81420 -0.78499 -0.71033 -0.70767 -0.66393 -0.62578 -0.60578 -0.58496 -0.53923 -0.51275 -0.50912 -0.50886 -0.47998 -0.44151 -0.42973 -0.41627 -0.39417 -0.37890 -0.37662 -0.37294 -0.36352 -0.35283 -0.35106 -0.34523 -0.34161 -0.33961 -0.31427 -0.30204 -0.29723 -0.27983 -0.27769 -0.22095 -0.21565 -0.20853 -0.20423 -0.19667 -0.02157 -0.01563 0.02730 0.03221 0.07612 0.09519 0.09962 0.10417 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4.286143 2.180265 4.041110 4.858754 3.191405 5.441746 1.108357 4.428104 4.602106 3.966928 2.431691 4.940772 3.760951 5.933061 3.363683 5.755478 5.457886 6.362123 0.000000 2.601846 3.706094 4.810902 2.866540 2.804560 4.244368 2.208096 2.982499 4.927922 3.364707 5.341930 1.104908 4.584791 3.505331 3.874355 2.362639 3.894683 2.332622 6.008530 3.610299 5.345273 5.608101 6.292336 1.770315 0.000000 4.304603 5.448943 6.561272 3.478621 4.056057 4.643932 2.171281 4.534923 4.846155 2.620417 6.024257 1.103647 4.028470 5.285025 5.068408 3.676441 5.286939 3.862523 5.920862 2.341226 6.289824 6.340662 6.815763 1.781249 1.788265 0.000000 7.827832 7.599114 9.636824 3.938630 5.460662 3.451056 3.453995 6.154320 2.178835 2.179020 4.712849 4.715699 1.096023 8.260718 5.969421 5.954132 6.103257 5.910402 2.508795 2.508578 5.428468 5.372113 4.693750 5.298221 5.501631 4.704570 0.000000 3.244731 1.019918 2.544336 4.437689 3.064786 5.115227 5.385341 2.156423 6.461281 6.672382 4.833506 5.418186 7.138838 2.103159 2.994169 3.343020 2.400091 2.972697 7.140723 7.478580 4.064629 4.829813 5.798722 5.595645 4.679397 6.396623 8.205463 0.000000 3.261808 2.599790 1.017459 6.351283 4.912122 7.276126 7.000731 4.066362 8.598002 8.368420 7.142962 6.553421 9.084649 2.138069 4.976157 4.710993 4.580050 4.474213 9.373805 8.996829 6.429731 7.039533 8.142801 6.573883 5.631902 7.406466 10.154117 2.373102 0.000000 2.529941 3.272535 1.016470 6.569652 5.243123 7.732167 6.876367 4.535122 8.955782 8.238257 7.921802 6.068812 9.183401 2.063263 5.580240 4.732617 5.324633 4.602482 9.861136 8.677133 7.354278 7.845126 8.982688 6.018993 5.094156 6.760105 10.223360 3.553539 1.754153 0.000000 1.3358003 0.3560346 0.2917758 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6284 LenP2D= 21105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.11D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.356786917190 -612.349816326894 0.006970590296 -612.599775767580 -0.249959440686 -612.526035931326 0.073739836253 -612.679205441940 -0.153169510613 -612.711337938931 -0.032132496991 -612.711755131701 -0.000417192770 -612.711909961990 -0.000154830289 -612.711925254488 -0.000015292498 -612.711926491117 -0.000001236629 -612.711936444983 -0.000009953866 -612.711936589535 -0.000000144553 -612.711936585950 0.000000003585 -612.711936642818 -0.000000056868 -612.711936648713 -0.000000005896 -612.711936648869 -0.000000000156 -612.711936648884 -0.000000000015 -612.711936648882 0.000000000002 -612.711936649 18 6.105322373996e+02 -3.173784299380e+03 1.077430647471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91164673e-01 1.70696768e+00 -2.02692686e-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 8 7 7 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 -0.012734379 -0.051120691 0.004905992 0.013389222 0.005226617 -0.000288376 0.017180229 0.010634761 -0.004640351 0.010500499 0.002857806 -0.004994177 0.003320197 0.000138499 -0.012900294 -0.006969255 0.014123845 0.003231203 -0.000131364 -0.017510111 0.002273169 -0.002506147 -0.001365295 0.003425043 -0.010486937 0.000622163 0.002546900 -0.009867872 -0.003624012 0.002530131 -0.003503286 0.009587430 0.000435532 0.000805156 -0.009560565 0.001437334 -0.011635027 -0.002547941 0.002136431 0.004408184 0.038559210 -0.003025567 -0.000292704 0.008917772 0.000680811 0.003920474 -0.007640910 0.002305623 -0.006882676 0.003840595 0.004612618 -0.000793439 -0.005735518 0.001961837 -0.002438132 0.006354177 0.000496661 0.000383812 -0.006720625 0.000232095 0.008267858 0.003217994 0.001246573 0.005602249 0.003972273 -0.005778858 -0.004590346 0.002463758 0.000887550 0.007151425 -0.001209338 -0.005332805 0.009261097 0.000115431 -0.000453945 -0.003554857 -0.004016999 0.000629790 -0.006792178 -0.001335158 0.001553558 -0.000591470 0.003782237 -0.000509167 0.002122098 0.002968184 -0.000334596 -0.002542430 -0.004995589 0.000729283 0.051120691 0.009011430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.724838867986 -612.724859944563 -0.000021076577 -612.724859934520 0.000000010043 -612.724859987527 -0.000000053006 -612.724860014334 -0.000000026807 -612.724860015900 -0.000000001566 -612.724860016005 -0.000000000105 -612.724860016020 -0.000000000015 -612.724860016 8 6.095915246127e+02 -3.159279261669e+03 1.070853350626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.719642 -14.019721 -14.015437 -10.022839 -9.930774 -9.903664 -9.900415 -9.898585 -9.891303 -9.890668 -9.889495 -9.888850 -9.886898 -9.870675 -0.948328 -0.843409 -0.813790 -0.770511 -0.701993 -0.696503 -0.656770 -0.617678 -0.599513 -0.578235 -0.539363 -0.512086 -0.505038 -0.503413 -0.479398 -0.434104 -0.423655 -0.411411 -0.386508 -0.375359 -0.372612 -0.366169 -0.351311 -0.347923 -0.345896 -0.345040 -0.336853 -0.330948 -0.313700 -0.303929 -0.289921 -0.278826 -0.277027 -0.221570 -0.215737 -0.205703 -0.199996 -0.195205 -0.025459 -0.018723 0.013802 0.034177 0.073881 0.091607 0.098585 0.101691 0.108217 0.111050 0.119244 0.136042 0.140827 0.148055 0.154056 0.159223 0.162169 0.167666 0.169804 0.172794 0.185842 0.190662 0.198495 0.200804 0.216556 0.228732 0.249624 0.252470 0.254977 0.272006 0.283711 0.290226 0.301296 0.313188 0.317641 0.319750 0.325504 0.331230 0.337314 0.353167 0.369854 0.377411 0.386638 0.390664 0.398686 0.400293 0.404754 0.413406 0.419128 0.432117 0.436265 0.447866 0.453480 0.458572 0.460143 0.466380 0.492924 0.502232 0.510840 0.536092 0.555840 0.572414 0.583480 0.595434 0.622430 0.640345 0.644289 0.675264 0.718261 0.727425 0.758098 0.774799 0.793450 0.804180 0.810326 0.819693 0.826807 0.888812 0.910564 0.917565 0.935432 0.946838 0.967390 0.986375 1.025050 1.033264 1.050274 1.075667 1.086775 1.102057 1.130630 1.136857 1.156683 1.185137 1.190643 1.223749 1.231631 1.248560 1.287676 1.305387 1.335049 1.372120 1.421724 1.467310 1.518163 1.701793 22.319487 22.382182 22.561024 22.580534 22.608743 22.637908 22.663765 22.686909 22.712498 22.718053 22.821569 31.442685 31.480126 41.563232 29.118120 22.046563 22.046672 15.961253 15.959080 15.955545 15.955560 15.954733 15.955703 15.955931 15.955915 15.954893 15.954804 15.955394 2.342658 2.204668 1.970567 1.469913 1.491902 1.479547 1.561840 1.489826 1.505310 1.541949 1.632114 1.444870 1.438039 1.437698 1.387947 1.070105 1.121465 1.423869 1.273606 1.306708 1.285066 1.087396 1.042658 1.478606 1.239824 1.554059 1.511245 1.373343 1.212304 1.200798 1.034292 1.403487 1.456631 1.875400 1.830644 2.143391 1.320291 1.421561 1.432833 1.419530 2.262260 1.280005 1.276605 1.233393 1.478636 1.273633 1.221707 1.168535 1.135605 1.191062 1.087559 1.273788 1.114221 1.116987 1.223940 1.010769 1.237478 1.358200 1.316559 1.267425 1.291670 1.560491 1.510828 1.233754 1.143874 1.327821 1.082159 1.254035 1.373925 1.438164 1.221605 1.658429 1.731992 1.516811 1.438891 1.549596 1.945891 1.885793 1.944730 1.611815 2.261311 1.863095 2.089634 1.973412 1.910433 1.455370 2.086135 1.945727 2.023221 1.961187 2.222597 2.278688 2.527327 1.599744 2.265730 2.723465 1.978531 2.410548 2.363690 2.263703 2.020031 2.155115 2.091372 2.968354 2.331449 2.233842 2.085081 2.346940 2.498441 2.572948 2.543985 2.711101 2.790611 2.664086 2.492999 2.901716 3.004642 3.016726 3.033407 2.952982 3.016787 3.000279 2.938209 2.888623 2.764689 2.716898 2.716857 2.684102 2.575823 2.649207 2.745177 2.704075 2.880512 3.099550 2.712049 2.908730 2.765993 2.851542 2.640778 3.446454 2.996220 2.925993 3.204110 5.035888 57.410700 57.396787 57.410435 57.402968 57.410463 57.398498 57.393465 57.390701 57.390707 57.397118 57.386788 80.073183 80.075352 105.846855 6.095915246127D+02 PT1924.600S 2017-06-16T17:12:18.000+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 O N N 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 -0.268548 -0.362020 -0.656372 0.219510 -0.546427 0.341575 0.330265 -0.457630 -0.462952 -0.459541 -0.854797 -0.838237 -0.232634 0.263327 0.214584 0.257378 0.229717 0.263358 0.235407 0.238129 0.223077 0.234084 0.236305 0.231485 0.252703 0.227790 0.227748 0.281562 0.293569 0.337584 0.00000 -9.90366 -9.90041 -9.89859 -9.89130 -9.89067 -9.88949 -9.88885 -9.88690 -9.87068 -0.94833 -0.84341 -0.81379 -0.77051 -0.70199 -0.69650 -0.65677 -0.61768 -0.59951 -0.57824 -0.53936 -0.51209 -0.50504 -0.50341 -0.47940 -0.43410 -0.42366 -0.41141 -0.38651 -0.37536 -0.37261 -0.36617 -0.35131 -0.34792 -0.34590 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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 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13250 0.85924 0.96877 0.85551 1.25564 1.04040 1.09165 0.43668 0.25059 0.41921 1.15912 0.83128 0.82130 0.68055 0.96420 0.95750 1.20116 0.15738 0.09776 0.49098 1.15908 0.83139 0.81953 0.72023 0.95787 0.98444 1.20971 0.20739 0.20572 0.55519 1.17438 0.81384 0.74697 0.47773 0.88470 0.90970 0.78828 -0.09415 -0.09511 0.17858 1.17425 0.81410 0.71873 0.73138 0.87190 0.93571 0.87288 0.10111 0.17875 0.14948 1.17441 0.81391 0.75478 0.40224 0.91009 0.88954 0.77465 -0.12063 -0.12495 0.19755 1.17442 0.81389 0.75595 0.40996 0.90130 0.90393 0.76328 -0.06458 -0.17193 0.19693 1.17435 0.81423 0.73408 0.63138 0.75303 0.96912 0.90029 0.03879 0.28769 0.13077 1.17439 0.81406 0.75156 0.54324 0.90823 0.92356 0.78280 0.12785 0.16216 0.24996 1.17439 0.81405 0.75188 0.54481 0.90277 0.93066 0.78015 0.08135 0.20189 0.24533 1.17420 0.81427 0.72244 0.73483 0.92946 0.87850 0.91903 0.26788 0.17119 0.23180 1.17417 0.81426 0.71927 0.75494 0.92584 0.88959 0.92056 0.21460 0.20090 0.24007 1.17441 0.81414 0.75458 0.52231 0.92145 0.91507 0.77010 0.14009 -0.01612 0.24122 1.17452 0.81451 0.79527 0.12185 0.84544 0.86423 0.77371 0.09442 0.08104 0.15995 0.51625 0.27780 0.51284 0.23254 0.51617 0.25399 0.51000 0.22581 0.51756 0.25601 0.51718 0.25389 0.51098 0.26890 0.50881 0.25988 0.51237 0.25528 0.50750 0.26418 0.50511 0.21439 0.51248 0.26605 0.51667 0.26146 0.49971 0.21784 0.49459 0.20526 0.48796 0.17174 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 O N N 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 -0.310177 -0.361240 -0.650546 0.215084 -0.548309 0.328409 0.316850 -0.433729 -0.437810 -0.427290 -0.843604 -0.854212 -0.237260 0.275052 0.205955 0.254612 0.229844 0.264185 0.226432 0.228930 0.220121 0.231302 0.232345 0.228316 0.280499 0.221471 0.221873 0.282454 0.300146 0.340299 0.00000 9.82428067e-01 1.63191011e+00 -1.72341547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4971 4.1479 -0.4380 4.8613 -64.8372 -78.7618 -88.4995 12.3244 -3.8737 0.6292 12.5290 -1.3957 -11.1333 12.3244 -3.8737 0.6292 119.7381 6.0672 -3.1769 -6.1480 39.9200 -1.2680 1.7227 -2.3966 -0.3565 4.9706 -2637.6417 -1038.0797 -197.3898 158.1998 -106.8250 95.9297 0.6895 17.7660 1.8582 -710.7676 -700.4637 -212.8051 7.2786 -6.7670 5.8710 0 -612.72486 8.476E-9 2.347E-5 9.3149971,-1.0376344,-8.2773628,9.1629088,-2.8799778,0.4677585 C01[X(C11H16N2O1)] 0.9824281 1.6319101 -0.1723415 @ -0.000002290 -0.000024358 0.000012444 0.000015825 -0.000082262 0.000109858 -0.000015151 -0.000011287 0.000043622 -0.000042908 0.000001096 0.000012295 0.000009385 -0.000002988 0.000031442 0.000045422 -0.000012163 -0.000005717 0.000008991 -0.000006242 -0.000015078 0.000010313 0.000004786 -0.000022563 -0.000013180 0.000018809 0.000002088 0.000029526 -0.000022635 0.000008352 0.000021036 -0.000011590 -0.000012628 0.000004710 0.000036199 -0.000012264 -0.000006200 0.000013303 -0.000003741 -0.000028634 0.000067142 -0.000072965 0.000005597 -0.000003725 -0.000022103 -0.000003578 0.000012997 -0.000015112 -0.000001010 0.000001394 -0.000009336 0.000000243 0.000004800 -0.000008642 -0.000003567 -0.000012675 -0.000002855 -0.000011093 0.000009907 0.000005652 -0.000017833 0.000003593 0.000000288 -0.000015398 -0.000001430 0.000001509 0.000002261 0.000009056 -0.000000568 -0.000006696 -0.000000057 0.000007770 -0.000006930 -0.000004892 0.000026067 0.000006608 -0.000010150 -0.000003549 0.000001404 -0.000001631 0.000003145 -0.000013681 0.000013044 -0.000040426 0.000017304 -0.000001034 -0.000015897 0.000009522 0.000012996 -0.000001086 176.13049999999993 AuxInfo=1/0/N:11,12,13,9,10,5,8,6,7,4,14,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3CC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s6;s7;s9s10;s1s2s3;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000087032 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:11,12,13,9,10,5,8,6,7,4,14,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3CC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s6;s7;s9s10;s1s2s3;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19355.inp" -scrdir="/scratch/" chk=000087032-Freq.chk nprocshared=8 mem=31GB #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 000087032 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 16 14 14 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 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 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 (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| 0.000096 0.000028 0.027287 0.006706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.1095350841 172 400 172 52 52 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 30 30 30 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 0 176.13049999999993 AuxInfo=1/0/N:11,12,13,9,10,5,8,6,7,4,14,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3CC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s6;s7;s9s10;s1s2s3;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339174 0.000000 2.333572 2.360205 0.000000 4.447720 3.859523 5.897190 0.000000 3.436831 2.534964 4.514787 1.523115 0.000000 5.737256 4.745811 6.965274 1.428943 2.562686 0.000000 4.492030 4.615959 6.372424 1.430288 2.552629 2.475287 0.000000 2.823973 1.469879 3.725467 2.542444 1.560118 3.397080 3.356948 0.000000 6.796097 6.029711 8.233458 2.457860 3.857287 1.417040 2.839307 4.611403 0.000000 5.797928 5.927654 7.744592 2.455662 3.848985 2.833541 1.417713 4.579797 2.438651 0.000000 6.298134 4.774402 7.042769 2.575501 2.996945 1.522837 3.882341 3.661319 2.534561 4.355954 0.000000 3.637491 4.511317 5.765398 2.577620 2.981160 3.882377 1.522399 3.593984 4.361006 2.537272 5.152715 0.000000 6.827866 6.535470 8.578706 2.842608 4.364771 2.459140 2.462684 5.101384 1.410998 1.410747 3.841697 3.845074 0.000000 1.271730 1.393951 1.396928 4.594344 3.311199 5.717161 5.011587 2.481702 6.929602 6.367083 5.967024 4.464979 7.212130 0.000000 4.184683 2.827306 4.770945 2.182109 1.105752 2.724173 3.430859 2.186928 4.119715 4.609573 2.610498 3.982893 4.891359 3.782911 0.000000 2.913992 2.695668 4.160129 2.175273 1.103643 3.429735 2.702573 2.161354 4.604573 4.098755 3.993749 2.580955 4.877166 3.006235 1.779512 0.000000 3.824728 2.103904 4.436126 2.841783 2.204015 3.233099 3.844169 1.105574 4.405132 4.861918 3.203620 4.400206 5.101173 3.339990 2.515238 3.085129 0.000000 2.497361 2.086223 3.952870 2.717581 2.182277 3.720781 3.066675 1.102940 4.706864 4.213407 4.323813 3.089989 4.915166 2.600243 3.089304 2.534983 1.782609 0.000000 7.781735 6.818442 9.088926 3.449557 4.735196 2.175261 3.936139 5.426572 1.096835 3.433299 2.719452 5.457747 2.176417 7.822202 4.825927 5.557058 5.051422 5.604099 0.000000 6.179621 6.657625 8.289370 3.446874 4.723370 3.930282 2.173306 5.379035 3.433025 1.096743 5.452653 2.720016 2.175754 6.919585 5.558924 4.800868 5.749232 4.855461 4.339963 0.000000 5.903626 4.117176 6.423061 2.900586 2.921294 2.195967 4.257917 3.123005 3.302352 4.898604 1.106631 5.382072 4.527087 5.418467 2.534161 4.000283 2.427669 3.877418 3.525782 5.977464 0.000000 6.412531 4.871441 6.978153 2.927750 3.037520 2.188751 4.263803 3.974486 3.254172 4.875840 1.107347 5.391214 4.482574 6.012644 2.323383 3.872514 3.705692 4.779420 3.458763 5.952059 1.779346 0.000000 7.352956 5.791857 8.086204 3.483219 4.084787 2.173358 4.648533 4.664526 2.610029 4.840670 1.103467 6.030568 4.019818 7.020224 3.701347 5.077047 4.075248 5.262768 2.325804 5.914991 1.782113 1.782939 0.000000 3.812427 4.755668 5.778487 2.976546 3.136061 4.286142 2.180265 4.041110 4.858754 3.191405 5.441746 1.108357 4.428104 4.602106 3.966927 2.431691 4.940772 3.760951 5.933061 3.363683 5.755478 5.457886 6.362123 0.000000 2.601846 3.706094 4.810902 2.866540 2.804561 4.244368 2.208096 2.982499 4.927921 3.364707 5.341929 1.104908 4.584790 3.505331 3.874354 2.362638 3.894683 2.332622 6.008529 3.610298 5.345272 5.608101 6.292335 1.770315 0.000000 4.304603 5.448942 6.561271 3.478621 4.056057 4.643931 2.171281 4.534922 4.846155 2.620416 6.024256 1.103646 4.028470 5.285024 5.068407 3.676440 5.286939 3.862522 5.920862 2.341226 6.289824 6.340662 6.815763 1.781249 1.788264 0.000000 7.827832 7.599114 9.636823 3.938629 5.460661 3.451056 3.453995 6.154320 2.178835 2.179020 4.712849 4.715699 1.096023 8.260718 5.969421 5.954132 6.103257 5.910402 2.508795 2.508578 5.428468 5.372113 4.693750 5.298221 5.501630 4.704571 0.000000 3.244731 1.019918 2.544336 4.437689 3.064786 5.115227 5.385341 2.156423 6.461281 6.672382 4.833505 5.418186 7.138838 2.103159 2.994169 3.343021 2.400091 2.972696 7.140723 7.478580 4.064629 4.829813 5.798722 5.595646 4.679397 6.396623 8.205462 0.000000 3.261808 2.599790 1.017459 6.351283 4.912122 7.276126 7.000731 4.066361 8.598002 8.368419 7.142961 6.553421 9.084648 2.138069 4.976157 4.710993 4.580049 4.474212 9.373805 8.996829 6.429730 7.039533 8.142801 6.573883 5.631903 7.406465 10.154116 2.373101 0.000000 2.529941 3.272534 1.016470 6.569652 5.243123 7.732166 6.876367 4.535121 8.955781 8.238256 7.921801 6.068811 9.183401 2.063263 5.580239 4.732617 5.324632 4.602481 9.861136 8.677132 7.354277 7.845126 8.982688 6.018993 5.094156 6.760105 10.223360 3.553538 1.754153 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:11,12,13,9,10,5,8,6,7,4,14,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3CC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s6;s7;s9s10;s1s2s3;s5;s5;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3358002 0.3560346 0.2917758 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= 6786 NPrTT= 34272 LenC2= 6284 LenP2D= 21105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.11D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.390169490579 -612.329686963972 0.060482526607 -612.595355212290 -0.265668248318 -612.563586013779 0.031769198511 -612.679288950146 -0.115702936367 -612.724036148145 -0.044747198000 -612.724740620241 -0.000704472096 -612.724882401632 -0.000141781390 -612.724898356709 -0.000015955077 -612.724860532663 0.000037824045 -612.724859785813 0.000000746850 -612.724860841908 -0.000001056095 -612.724860823769 0.000000018139 -612.724860852499 -0.000000028730 -612.724860853683 -0.000000001184 -612.724860853728 -0.000000000045 -612.724860853729 -0.000000000001 -612.724860854 17 6.095915078922e+02 -3.159279204490e+03 1.070853300659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 4160749568 MDV= 4049954630 LenX= 4049954630 LenY= 4049924605 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.58D+02 8.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 8.51D+01 1.65D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.12D-01 5.68D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 7.84D-05 8.38D-04. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 6.92D-09 7.85D-06. 5 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 5.56D-13 7.04D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.52D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.394 -1.269 148.581 -14.663 1.539 78.179 281.268 -3.995 291.050 -36.524 5.636 127.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1052.300S 2017-06-16T17:15:25.000+02:00 -18.71965 -14.01972 -14.01544 -10.02284 -9.93077 -9.90366 -9.90042 -9.89859 -9.89131 -9.89067 -9.88949 -9.88885 -9.88690 -9.87068 -0.94833 -0.84341 -0.81379 -0.77051 -0.70199 -0.69650 -0.65677 -0.61768 -0.59951 -0.57823 -0.53936 -0.51209 -0.50504 -0.50341 -0.47940 -0.43410 -0.42365 -0.41141 -0.38651 -0.37536 -0.37261 -0.36617 -0.35131 -0.34792 -0.34590 -0.34504 -0.33685 -0.33095 -0.31370 -0.30393 -0.28992 -0.27883 -0.27703 -0.22157 -0.21574 -0.20571 -0.20000 -0.19521 -0.02546 -0.01873 0.01380 0.03418 0.07388 0.09161 0.09859 0.10169 0.10822 0.11105 0.11924 0.13604 0.14083 0.14806 0.15406 0.15922 0.16217 0.16767 0.16980 0.17279 0.18584 0.19066 0.19849 0.20081 0.21656 0.22873 0.24962 0.25247 0.25497 0.27201 0.28371 0.29023 0.30129 0.31318 0.31764 0.31975 0.32550 0.33123 0.33731 0.35316 0.36985 0.37742 0.38663 0.39066 0.39869 0.40030 0.40475 0.41341 0.41912 0.43211 0.43627 0.44787 0.45348 0.45857 0.46014 0.46638 0.49292 0.50223 0.51083 0.53609 0.55584 0.57241 0.58348 0.59544 0.62244 0.64034 0.64429 0.67527 0.71825 0.72742 0.75810 0.77480 0.79344 0.80418 0.81033 0.81969 0.82681 0.88881 0.91056 0.91757 0.93543 0.94684 0.96739 0.98637 1.02505 1.03326 1.05027 1.07567 1.08677 1.10206 1.13063 1.13685 1.15668 1.18513 1.19065 1.22375 1.23163 1.24856 1.28767 1.30539 1.33505 1.37212 1.42173 1.46731 1.51817 1.70180 22.31949 22.38218 22.56102 22.58053 22.60874 22.63791 22.66377 22.68691 22.71250 22.71805 22.82157 31.44269 31.48013 41.56323 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 O N N 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 -0.310165 -0.361246 -0.650549 0.215130 -0.548287 0.328416 0.316803 -0.433740 -0.437812 -0.427314 -0.843582 -0.854206 -0.237235 0.275035 0.205934 0.254619 0.229846 0.264184 0.226428 0.228936 0.220112 0.231290 0.232342 0.228315 0.280507 0.221470 0.221860 0.282458 0.300149 0.340300 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 O N N C C C C C C C C C C C -0.310165 -0.078788 -0.010100 0.215130 -0.087733 0.328416 0.316803 0.060289 -0.211384 -0.198378 -0.159837 -0.123914 -0.015375 0.275035 0.00000 -9.33154695e-01 1.66181315e+00 1.60172237e-01 1.76393934e+02 -1.26920653e+00 1.48581186e+02 -1.46632316e+01 1.53901192e+00 7.81785145e+01 -18.9061 -9.6209 -4.7040 -0.0007 -0.0005 0.0003 37.7408 51.5218 59.8606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6292 51.5202 59.8556 89.6072 97.3230 140.5761 156.1882 170.2988 224.9080 232.2121 274.3295 289.5616 329.7155 341.4797 351.7955 455.2902 455.9821 467.5125 503.8707 512.9021 521.6438 532.4724 550.7801 624.8304 682.8538 717.5059 749.6712 766.7302 778.5027 827.1514 872.6854 898.6882 908.8832 972.9656 990.0690 1001.9409 1008.5766 1032.3445 1042.3289 1044.1475 1087.9670 1095.5840 1129.3829 1175.5722 1192.6248 1194.7173 1263.0116 1263.4509 1283.4765 1298.1773 1317.6397 1361.5561 1370.4607 1396.5131 1409.3627 1436.0218 1447.0730 1452.5793 1473.9024 1477.0784 1479.0042 1484.2731 1498.8766 1502.7701 1595.3280 1598.1451 1605.1022 1644.2541 2968.4858 2969.1147 3004.4459 3013.2063 3042.0099 3047.4223 3062.2000 3079.5906 3082.6403 3087.9750 3114.0056 3123.8925 3150.8856 3542.7221 3560.1747 3701.0767 4.7616 4.8299 4.1257 3.8074 3.9613 1.0595 1.3135 1.9567 2.7760 1.1342 2.9299 2.5174 3.2032 3.1205 2.8295 1.4200 1.9704 3.2938 1.2815 2.8782 3.2962 4.4308 3.7689 3.7029 4.0530 8.8959 2.8772 1.4489 1.2691 4.1666 2.8195 1.3171 2.4241 1.3635 1.6025 3.8350 1.4597 1.8049 1.5609 1.6674 2.1291 1.7708 2.8440 1.1650 3.2077 1.4693 2.9058 1.5829 1.3607 1.2209 1.7694 1.2681 5.2245 1.2547 1.2240 1.9906 1.1677 1.9211 1.0728 1.2665 1.1671 1.1511 2.1873 1.0910 5.5360 1.5104 5.6323 3.0402 1.0389 1.0391 1.0602 1.0637 1.0969 1.0938 1.0975 1.0979 1.0998 1.1035 1.0852 1.0915 1.0994 1.0474 1.0757 1.1039 0.0040 0.0076 0.0087 0.0180 0.0221 0.0123 0.0189 0.0334 0.0827 0.0360 0.1299 0.1244 0.2052 0.2144 0.2063 0.1734 0.2414 0.4242 0.1917 0.4461 0.5285 0.7402 0.6736 0.8518 1.1135 2.6983 0.9527 0.5018 0.4532 1.6796 1.2652 0.6268 1.1798 0.7605 0.9255 2.2683 0.8748 1.1333 0.9992 1.0711 1.4848 1.2523 2.1373 0.9486 2.6881 1.2356 2.7311 1.4887 1.3207 1.2122 1.8100 1.3850 5.7814 1.4417 1.4324 2.4185 1.4406 2.3882 1.3731 1.6280 1.5041 1.4941 2.8953 1.4516 8.3013 2.2728 8.5495 4.8428 5.3938 5.3971 5.6384 5.6904 5.9807 5.9847 6.0637 6.1349 6.1575 6.1995 6.2003 6.2760 6.4309 7.7456 8.0329 8.9093 5.3119 7.3342 8.9669 2.8545 4.1805 0.5162 0.1977 1.3617 0.1005 8.8260 5.1387 9.9047 9.9660 2.2487 1.4086 316.3590 114.7480 26.5020 2.6472 4.6753 0.6562 1.3219 3.9475 3.7611 3.2005 18.5235 4.6448 4.8929 50.8163 0.3784 1.9768 0.0551 0.9672 0.4414 4.1144 17.5154 4.9114 7.8865 1.8699 7.8273 0.5178 18.3214 31.9328 2.9554 0.1108 6.4226 2.1887 0.3688 1.9326 1.2811 212.8373 3.6712 1.7512 12.8467 11.8972 0.1665 27.0839 5.1224 5.9873 36.6651 32.4691 38.2711 350.4267 14.2467 0.4617 95.1524 2.9745 285.8169 50.2960 9.0982 20.4894 44.1905 25.4811 17.0112 9.5499 29.3431 20.1577 7.5782 0.3089 32.7825 39.7841 40.8437 7.6039 36.0758 8 7 7 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 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