Gaussian 09 GINC-KIMIK2125 CBGUSER 000077623 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:3,4,13,14,5,6,11,12,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.2,14.2/rA:30N2N2CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15036.inp" -scrdir="/scratch/" chk=000077623.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077623 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 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 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 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 10 11 11 11 12 12 12 13 13 13 14 14 7 9 8 10 4 5 15 16 6 17 18 7 19 20 8 21 22 8 10 11 12 13 23 24 14 25 26 14 27 28 29 30 1.3515 1.3514 1.3516 1.3514 1.5252 1.5276 1.0974 1.0956 1.5276 1.0974 1.0956 1.5027 1.096 1.097 1.5027 1.096 1.097 1.387 1.3871 1.5028 1.5027 1.5276 1.097 1.096 1.5277 1.097 1.096 1.5251 1.0975 1.0957 1.0974 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 7 8 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 1 1 5 2 2 6 1 1 10 2 2 9 9 9 9 13 13 23 10 10 10 14 14 25 11 11 11 14 14 27 12 12 12 13 13 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 8 8 6 7 7 10 11 11 9 12 12 13 23 24 23 24 24 14 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 117.5885 117.5951 110.4218 109.4932 110.2348 109.8787 109.6763 107.0752 110.4082 109.4983 110.2254 109.8882 109.6791 107.0817 113.124 109.3535 109.2901 109.7069 107.8287 107.3667 113.1082 109.353 109.3037 109.7051 107.8341 107.3667 116.8374 121.1986 121.889 116.8402 121.196 121.889 121.2048 116.8377 121.8829 121.1929 116.8395 121.8931 113.1127 107.8276 109.7051 109.3006 109.3498 107.3754 113.1122 107.8357 109.7068 109.3067 109.3451 107.3641 110.4176 109.8865 109.6747 109.5014 110.223 107.0771 110.4063 109.8881 109.6827 109.5009 110.2231 107.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 9 9 7 7 10 10 8 8 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 1 1 5 5 1 1 11 11 1 1 1 10 10 10 2 2 2 9 9 9 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 9 9 8 8 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 8 10 11 6 7 9 12 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 8 1 8 1 8 2 7 2 7 2 7 2 6 2 6 2 12 2 12 13 23 24 13 23 24 14 25 26 14 25 26 14 27 28 14 27 28 14 27 28 13 29 30 13 29 30 13 29 30 12 29 30 12 29 30 12 29 30 -178.1642 -1.2555 1.2558 178.1694 -178.1513 -1.2366 1.2368 178.1545 61.5968 -59.5205 -177.0714 -59.5141 179.3686 61.8177 -177.0597 61.823 -55.7279 -46.8671 -169.4568 73.2776 74.0142 -48.5755 -165.8411 -168.5414 68.8688 -48.3967 -46.9531 -169.5293 73.1975 73.932 -48.6442 -165.9174 -168.6086 68.8153 -48.458 -163.9313 19.183 -41.5384 141.5759 75.0931 -101.7926 -163.8329 19.2754 -41.453 141.6554 75.1806 -101.7111 1.2909 178.0485 178.0421 -5.2004 -1.2914 -178.052 -178.0481 5.1914 163.8896 -75.1295 41.5106 -19.2193 101.7616 -141.5982 163.8732 -75.1328 41.4994 -19.2323 101.7616 -141.6062 46.9176 -73.9763 168.5734 -73.2255 165.8806 48.4303 169.4945 48.6006 -68.8497 46.9235 -73.9635 168.5773 -73.234 165.8791 48.4199 169.4988 48.6119 -68.8473 -61.6149 59.5027 177.0514 59.5083 -179.3741 -61.8254 177.0541 -61.8283 55.7204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 6338 LenP2D= 21706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.98D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00604 0.00604 0.00692 0.00699 0.00878 0.01203 0.01300 0.01403 0.01623 0.02022 0.02333 0.02844 0.02867 0.03117 0.03131 0.04130 0.04130 0.04319 0.04443 0.04952 0.04953 0.05286 0.05295 0.05747 0.05751 0.05879 0.06032 0.07387 0.07419 0.07991 0.08016 0.08016 0.08019 0.09246 0.09378 0.09431 0.09558 0.09570 0.09575 0.11450 0.11743 0.12188 0.12189 0.18454 0.18494 0.19239 0.19342 0.24221 0.24257 0.24998 0.24999 0.26718 0.28574 0.28664 0.28834 0.28850 0.28922 0.29596 0.31419 0.31427 0.31769 0.33123 0.33966 0.33967 0.33974 0.34001 0.34012 0.34014 0.34016 0.34069 0.34125 0.34128 0.34128 0.34158 0.34166 0.34169 0.34170 0.34352 0.41463 0.46079 0.50703 0.53327 0.54703 0.57660 RFO step: Lambda=-5.06948592D-07. 1 2 0.00051641 0.00000040 0.00000034 0.00000021 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 A56 A57 A58 A59 A60 A61 A62 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.58527 2.58524 2.58527 2.58524 2.92255 2.92101 2.09507 2.09059 2.92100 2.09507 2.09059 2.87064 2.08872 2.09706 2.87063 2.08871 2.09708 2.69674 2.69678 2.87064 2.87064 2.92101 2.09707 2.08871 2.92100 2.09707 2.08871 2.92255 2.09507 2.09059 2.09507 2.09059 2.06545 2.06544 1.92968 1.90603 1.93076 1.91655 1.91397 1.86577 1.92960 1.90609 1.93074 1.91656 1.91399 1.86578 1.96758 1.94819 1.91313 1.89446 1.88763 1.84808 1.96749 1.94827 1.91305 1.89446 1.88769 1.84812 2.04585 2.10887 2.12839 2.04589 2.10887 2.12833 2.10887 2.04588 2.12835 2.10887 2.04588 2.12835 1.96755 1.88766 1.89446 1.91309 1.94822 1.84810 1.96754 1.88766 1.89446 1.91308 1.94823 1.84810 1.92964 1.91656 1.91398 1.90605 1.93076 1.86578 1.92963 1.91656 1.91398 1.90606 1.93075 1.86578 -3.12871 -0.00069 0.00071 3.12875 -3.12874 -0.00065 0.00066 3.12874 1.09797 -1.01266 -3.06155 -1.01266 -3.12328 1.11101 -3.06151 1.11105 -0.93784 -0.81521 -2.95291 1.28838 1.28915 -0.84855 -2.89045 -2.94878 1.19670 -0.84520 -0.81582 -2.95353 1.28772 1.28857 -0.84914 -2.89108 -2.94934 1.19614 -0.84580 -2.86259 0.29274 -0.69502 2.46031 1.30246 -1.82539 -2.86187 0.29338 -0.69425 2.46100 1.30331 -1.82463 0.00068 3.12813 3.12804 -0.02769 -0.00071 -3.12814 -3.12810 0.02766 2.86230 -1.30281 0.69470 -0.29301 1.82507 -2.46061 2.86221 -1.30291 0.69461 -0.29306 1.82500 -2.46066 0.81549 -1.28888 2.94904 -1.28807 2.89074 0.84548 2.95320 0.84883 -1.19643 0.81554 -1.28884 2.94908 -1.28802 2.89078 0.84552 2.95325 0.84887 -1.19639 -1.09798 1.01265 3.06153 1.01265 3.12328 -1.11103 3.06152 -1.11103 0.93784 -0.00010 -0.00009 -0.00010 -0.00009 0.00014 -0.00005 -0.00002 -0.00008 -0.00005 -0.00002 -0.00008 0.00002 0.00001 -0.00009 0.00002 0.00001 -0.00009 -0.00014 -0.00015 0.00002 0.00002 -0.00005 -0.00009 0.00001 -0.00005 -0.00009 0.00001 0.00014 -0.00002 -0.00008 -0.00002 -0.00008 0.00008 0.00008 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00001 -0.00001 -0.00010 -0.00001 -0.00001 0.00003 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0.00026 0.00032 0.00083 0.00076 0.00082 0.00132 0.00029 0.00090 0.00097 0.00002 0.00063 0.00071 -0.00026 0.00035 0.00043 0.00046 0.00107 0.00116 0.00019 0.00080 0.00089 -0.00010 0.00051 0.00060 -0.00016 -0.00115 -0.00075 -0.00173 -0.00098 -0.00196 -0.00035 -0.00133 -0.00095 -0.00193 -0.00121 -0.00218 -0.00023 0.00078 0.00080 0.00180 0.00024 -0.00076 -0.00078 -0.00179 0.00023 0.00107 0.00083 0.00122 0.00205 0.00181 0.00026 0.00110 0.00086 0.00123 0.00207 0.00182 -0.00037 -0.00010 0.00018 -0.00106 -0.00080 -0.00051 -0.00098 -0.00071 -0.00043 -0.00038 -0.00011 0.00018 -0.00107 -0.00080 -0.00052 -0.00099 -0.00072 -0.00043 -0.00019 -0.00026 -0.00076 -0.00025 -0.00032 -0.00082 -0.00076 -0.00082 -0.00132 2.58505 2.58503 2.58505 2.58504 2.92301 2.92073 2.09500 2.09034 2.92072 2.09500 2.09034 2.87071 2.08876 2.09681 2.87070 2.08876 2.09682 2.69646 2.69648 2.87070 2.87070 2.92073 2.09681 2.08876 2.92072 2.09681 2.08876 2.92301 2.09500 2.09034 2.09500 2.09034 2.06580 2.06580 1.92970 1.90576 1.93103 1.91663 1.91426 1.86536 1.92964 1.90581 1.93102 1.91663 1.91427 1.86537 1.96746 1.94795 1.91367 1.89420 1.88794 1.84786 1.96739 1.94800 1.91361 1.89421 1.88798 1.84789 2.04590 2.10869 2.12853 2.04593 2.10870 2.12849 2.10869 2.04592 2.12850 2.10869 2.04592 2.12850 1.96743 1.88796 1.89421 1.91365 1.94797 1.84787 1.96742 1.88796 1.89420 1.91364 1.94798 1.84787 1.92967 1.91663 1.91426 1.90578 1.93103 1.86537 1.92967 1.91663 1.91426 1.90579 1.93102 1.86537 -3.12946 -0.00046 0.00047 3.12949 -3.12949 -0.00043 0.00044 3.12948 1.09816 -1.01240 -3.06078 -1.01240 -3.12296 1.11184 -3.06076 1.11187 -0.93652 -0.81492 -2.95202 1.28935 1.28918 -0.84792 -2.88974 -2.94904 1.19705 -0.84477 -0.81536 -2.95246 1.28888 1.28875 -0.84834 -2.89019 -2.94944 1.19665 -0.84520 -2.86276 0.29159 -0.69577 2.45858 1.30148 -1.82736 -2.86222 0.29206 -0.69520 2.45907 1.30210 -1.82681 0.00045 3.12891 3.12884 -0.02589 -0.00047 -3.12891 -3.12888 0.02587 2.86253 -1.30174 0.69553 -0.29179 1.82712 -2.45879 2.86247 -1.30182 0.69546 -0.29183 1.82707 -2.45884 0.81512 -1.28898 2.94923 -1.28914 2.88994 0.84497 2.95222 0.84811 -1.19686 0.81516 -1.28895 2.94926 -1.28909 2.88998 0.84500 2.95226 0.84815 -1.19683 -1.09817 1.01240 3.06077 1.01240 3.12296 -1.11185 3.06076 -1.11185 0.93652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000036 0.002448 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.154415e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 10 11 11 11 12 12 12 13 13 13 14 14 7 9 8 10 4 5 15 16 6 17 18 7 19 20 8 21 22 8 10 11 12 13 23 24 14 25 26 14 27 28 29 30 1.3681 1.368 1.3681 1.3681 1.5465 1.5457 1.1087 1.1063 1.5457 1.1087 1.1063 1.5191 1.1053 1.1097 1.5191 1.1053 1.1097 1.4271 1.4271 1.5191 1.5191 1.5457 1.1097 1.1053 1.5457 1.1097 1.1053 1.5465 1.1087 1.1063 1.1087 1.1063 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 8 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 1 1 5 2 2 6 1 1 10 2 2 9 9 9 9 13 13 23 10 10 10 14 14 25 11 11 11 14 14 27 12 12 12 13 13 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 8 8 6 7 7 10 11 11 9 12 12 13 23 24 23 24 24 14 25 26 25 26 26 14 27 28 27 28 28 13 29 30 29 30 30 118.3415 118.3412 110.5625 109.2073 110.6244 109.8103 109.6623 106.9009 110.5578 109.2108 110.6234 109.8106 109.6638 106.9015 112.7343 111.6228 109.614 108.5446 108.1535 105.8874 112.729 111.6276 109.6094 108.5448 108.1568 105.8895 117.2185 120.8291 121.9476 117.2211 120.8296 121.9446 120.8293 117.2204 121.9456 120.8292 117.2204 121.9457 112.7323 108.1548 108.5445 109.6119 111.625 105.8883 112.7319 108.1551 108.5445 109.6114 111.6254 105.8885 110.5604 109.8105 109.6629 109.2088 110.6242 106.9011 110.5599 109.8107 109.6628 109.2092 110.6241 106.9012 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 7 7 10 10 8 8 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 1 1 5 5 1 1 11 11 1 1 1 10 10 10 2 2 2 9 9 9 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 9 9 8 8 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 8 10 11 6 7 9 12 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 8 1 8 1 8 2 7 2 7 2 7 2 6 2 6 2 12 2 12 13 23 24 13 23 24 14 25 26 14 25 26 14 27 28 14 27 28 14 27 28 13 29 30 13 29 30 13 29 30 12 29 30 12 29 30 12 29 -179.2619 -0.0396 0.0405 179.264 -179.2637 -0.0371 0.0379 179.2637 62.9089 -58.0209 -175.4137 -58.0212 -178.951 63.6562 -175.4117 63.6584 -53.7343 -46.7079 -169.1894 73.8186 73.8631 -48.6184 -165.6104 -168.9528 68.5656 -48.4264 -46.7433 -169.2248 73.7807 73.8294 -48.6521 -165.6466 -168.9849 68.5337 -48.4608 -164.0146 16.7725 -39.8218 140.9653 74.6256 -104.5873 -163.973 16.8095 -39.7776 141.0049 74.674 -104.5435 0.0388 179.2284 179.2237 -1.5867 -0.0407 -179.2293 -179.2269 1.5845 163.9977 -74.6455 39.8035 -16.7882 104.5686 -140.9823 163.9924 -74.6515 39.798 -16.7911 104.565 -140.9855 46.7242 -73.8475 168.9678 -73.8011 165.6272 48.4425 169.2058 48.6341 -68.5506 46.7268 -73.8452 168.97 -73.7982 165.6297 48.4449 169.2085 48.6365 -68.5484 -62.9094 58.0209 175.4127 58.0207 178.9509 -63.6573 175.4122 -63.6576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:3,4,13,14,5,6,11,12,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.2,14.2/rA:30N2N2CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787291 0.000000 3.747472 4.219410 0.000000 4.219161 3.747131 1.525179 0.000000 2.432814 3.769998 1.527632 2.507145 0.000000 3.769966 2.432928 2.506881 1.527563 2.976915 0.000000 1.351540 2.385909 2.528801 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15972 0.83024 0.88309 0.78301 0.94384 1.17568 0.81999 -0.18015 0.28675 0.26502 1.15972 0.83024 0.88309 0.78298 0.94384 1.17572 0.81995 -0.18009 0.28684 0.26503 1.17424 0.81427 0.72291 0.61373 0.89360 0.87749 0.91009 0.15549 0.06681 0.18686 1.17424 0.81427 0.72291 0.61374 0.89366 0.87749 0.91006 0.15547 0.06686 0.18675 1.17420 0.81414 0.72595 0.61550 0.86743 0.90985 0.92825 0.06077 0.17928 0.21426 1.17420 0.81414 0.72595 0.61552 0.86746 0.90989 0.92819 0.06081 0.17932 0.21418 1.17433 0.81390 0.76418 0.38473 0.90145 0.92239 0.77064 -0.07285 0.13740 0.21902 1.17433 0.81390 0.76418 0.38476 0.90142 0.92237 0.77064 -0.07277 0.13735 0.21899 1.17433 0.81390 0.76419 0.38480 0.90147 0.92237 0.77060 -0.07280 0.13751 0.21900 1.17433 0.81390 0.76420 0.38471 0.90149 0.92237 0.77063 -0.07288 0.13743 0.21899 1.17420 0.81414 0.72595 0.61551 0.86742 0.90985 0.92823 0.06080 0.17928 0.21423 1.17420 0.81414 0.72595 0.61555 0.86743 0.90984 0.92820 0.06080 0.17929 0.21423 1.17424 0.81427 0.72291 0.61373 0.89362 0.87751 0.91006 0.15550 0.06683 0.18680 1.17424 0.81427 0.72292 0.61373 0.89362 0.87750 0.91010 0.15552 0.06686 0.18678 0.51804 0.27158 0.51946 0.26292 0.51803 0.27156 0.51946 0.26295 0.51469 0.24406 0.51532 0.24994 0.51469 0.24406 0.51532 0.24995 0.51534 0.24992 0.51469 0.24408 0.51531 0.24994 0.51467 0.24409 0.51803 0.27157 0.51944 0.26297 0.51807 0.27149 0.51945 0.26295 0.0000 0.0000 -0.0001 0.0001 -71.2151 -89.2776 -82.0838 0.0011 0.0012 0.1606 9.6437 -8.4188 -1.2250 0.0011 0.0012 0.1606 0.0007 0.0014 -0.0023 -0.0031 0.0025 0.0017 0.0025 -0.0030 -0.0016 0.0008 -3293.7166 -822.4698 -153.6868 0.0057 0.0053 -0.0032 11.2610 0.0072 -3.6967 -662.8267 -580.6680 -153.3950 -10.3287 -0.0018 0.0039 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 0 172.1418 AuxInfo=1/0/N:3,4,13,14,5,6,11,12,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.2,14.2/rA:30N2N2CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829274 0.000000 3.790345 4.264583 0.000000 4.264449 3.790202 1.546547 0.000000 2.465824 3.829652 1.545734 2.541725 0.000000 3.829619 2.465851 2.541647 1.545726 3.034815 0.000000 1.368067 2.430871 2.551818 2.904876 1.519080 2.576436 0.000000 2.430868 1.368065 2.904967 2.551727 2.576480 1.519073 1.427053 0.000000 1.368048 2.430873 4.887775 5.080918 3.726137 4.267871 2.349497 2.748933 0.000000 2.430871 1.368051 5.081086 4.887605 4.267880 3.726154 2.748936 2.349495 1.427073 0.000000 2.465832 3.829635 6.231760 6.550072 4.927255 5.786886 3.726158 4.267877 1.519079 2.576471 0.000000 3.829631 2.465833 6.550256 6.231577 5.786893 4.927286 4.267878 3.726154 2.576470 1.519077 3.034814 0.000000 3.790279 4.264511 7.396613 7.556364 6.231672 6.550167 4.887707 5.081006 2.551784 2.904929 1.545729 2.541678 0.000000 4.264499 3.790263 7.556497 7.396336 6.550142 6.231670 5.080996 4.887688 2.904928 2.551775 2.541686 1.545729 1.546545 0.000000 4.078554 4.400811 1.108661 2.179242 2.186319 2.758304 2.920839 3.148135 5.085932 5.219792 6.413649 6.630511 7.470081 7.702022 0.000000 4.627773 5.334098 1.106291 2.195680 2.182646 3.507079 3.491216 3.967087 5.822961 6.120140 7.092998 7.605698 8.342433 8.555216 1.779365 0.000000 4.400293 4.077955 2.179288 1.108661 2.758453 2.186316 3.147802 2.920458 5.219116 5.085225 6.629774 6.412864 7.701265 7.469148 3.092648 2.549675 0.000000 5.334053 4.627746 2.195666 1.106291 3.507131 2.182658 3.967058 3.491206 6.120089 5.822920 7.605636 7.092956 8.555245 8.342280 2.549591 2.507101 1.779372 0.000000 2.617561 4.516345 2.206839 3.508078 1.105302 3.963008 2.144134 3.380850 3.949001 4.735775 4.927970 6.226471 6.284158 6.850311 2.479897 2.601085 3.815974 4.368238 0.000000 2.848623 4.360346 2.184578 2.899051 1.109718 3.604528 2.142315 3.175767 4.100934 4.723735 5.184214 6.215886 6.577940 6.848415 3.091157 2.445213 2.677009 3.859845 1.767686 0.000000 4.516432 2.617364 3.508100 2.206886 3.963308 1.105296 3.380980 2.144126 4.735763 3.948872 6.226461 4.927754 6.850198 6.283993 3.815764 4.368296 2.480158 2.600950 4.958390 4.346115 0.000000 4.360181 2.849073 2.898569 2.184516 3.603996 1.109724 3.175475 2.142357 4.723826 4.101287 6.215990 5.184749 6.848720 6.578383 2.676329 3.859450 3.091173 2.445358 4.345079 4.376876 1.767709 0.000000 2.848809 4.360277 6.578142 6.848404 5.184418 6.215938 4.101102 4.723785 2.142333 3.175650 1.109721 3.604285 2.184548 2.898827 6.925254 7.354781 6.749717 7.937871 5.242987 5.204857 6.576314 6.800833 0.000000 2.617483 4.516380 6.284227 6.850235 4.927872 6.226454 3.948963 4.735766 2.144130 3.380918 1.105299 3.963145 2.206859 3.508086 6.378536 7.073355 7.006203 7.896072 4.680642 5.242584 6.818568 6.576226 1.767696 0.000000 4.360272 2.848858 6.848774 6.578171 6.215978 5.184519 4.723802 4.101134 3.175629 2.142336 3.604242 1.109722 2.898784 2.184541 6.750650 7.938181 6.924702 7.355025 6.576238 6.800768 5.242715 5.205492 4.376878 4.345556 0.000000 4.516378 2.617453 6.850287 6.283919 6.226456 4.927874 4.735760 3.948940 3.380929 2.144128 3.963169 1.105299 3.508086 2.206864 7.006747 7.895977 6.377638 7.073135 6.818573 6.576246 4.680400 5.243192 4.345640 4.958389 1.767698 0.000000 4.078292 4.400551 7.469861 7.701670 6.413307 6.630159 5.085622 5.219471 2.920672 3.147976 2.186318 2.758363 1.108662 2.179260 7.377882 8.447703 7.999051 8.642735 6.378175 6.924814 7.006365 6.750320 3.091165 2.480018 2.676629 3.815852 0.000000 4.627755 5.334069 8.342472 8.555141 7.092966 7.605667 5.822951 6.120115 3.491216 3.967080 2.182648 3.507100 1.106290 2.195674 8.447936 9.243777 8.642188 9.577671 7.073344 7.354639 7.895978 7.938145 2.445278 2.601017 3.859624 4.368268 1.779367 0.000000 4.400506 4.078235 7.701601 7.469380 6.630075 6.413241 5.219421 5.085560 3.147961 2.920647 2.758382 2.186320 2.179267 1.108662 7.999588 8.642441 7.376730 8.447277 7.006522 6.749965 6.378057 6.925184 2.676694 3.815875 3.091166 2.480041 3.092648 2.549640 0.000000 5.334065 4.627749 8.555324 8.342233 7.605656 7.092984 6.120114 5.822941 3.967081 3.491212 3.507106 2.182647 2.195673 1.106290 8.643017 9.577703 8.447017 9.243681 7.896075 7.937863 7.073131 7.355175 3.859661 4.368264 2.445282 2.601007 2.549630 2.507104 1.779368 0.000000 1.8064359 0.4124161 0.3453933 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= 168 168 168 168 168 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 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= 6312 LenP2D= 21586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.00D-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= 169 169 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.337899912652 -575.426519689775 -0.088619777123 -575.598820890424 -0.172301200649 -575.599471872851 -0.000650982427 -575.600303086502 -0.000831213651 -575.600386386800 -0.000083300298 -575.600396245442 -0.000009858642 -575.600248145175 0.000148100267 -575.600248578766 -0.000000433591 -575.600248528299 0.000000050467 -575.600248624286 -0.000000095986 -575.600248639146 -0.000000014860 -575.600248639180 -0.000000000034 -575.600248639280 -0.000000000100 -575.600248639293 -0.000000000014 -575.600248639 15 5.735237528943e+02 -3.114015751436e+03 1.076715444920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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. 5.27147184e-06 -1.71018645e-05 -4.66763433e-05 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 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 -0.000030132 -0.013762869 -0.001176463 -0.000142779 0.013792481 0.001157667 -0.002895866 -0.001034374 0.000880136 -0.002924980 0.000999796 -0.000929629 -0.004142466 -0.002697123 -0.004158601 -0.004089110 0.002710735 0.004208183 -0.008270363 -0.023561824 0.004078871 -0.008187312 0.023613452 -0.004087296 0.008354654 -0.023551071 0.004075157 0.008286228 0.023481348 -0.004070809 0.004087041 -0.002660238 -0.004218219 0.004165912 0.002720465 0.004231067 0.002945137 -0.001077251 0.000924677 0.002888750 0.001066120 -0.001010038 -0.000393901 0.000776675 -0.007043179 -0.005684429 -0.004132123 0.000640232 -0.000377952 -0.000762521 0.007051908 -0.005686848 0.004136017 -0.000624519 0.003796352 -0.006155977 -0.000439335 -0.000488019 -0.004377077 0.006518747 0.003805450 0.006159219 0.000431987 -0.000511807 0.004356883 -0.006522038 0.000509124 -0.004379554 0.006531031 -0.003802627 -0.006157472 -0.000424417 0.000509355 0.004349561 -0.006503259 -0.003810361 0.006138366 0.000419462 0.000381961 0.000774115 -0.007033446 0.005665571 -0.004131194 0.000619557 0.000377616 -0.000774268 0.007097911 0.005665798 0.004139703 -0.000625347 0.023613452 0.006674503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.608246487344 -575.608294808078 -0.000048320734 -575.608294762808 0.000000045270 -575.608295442093 -0.000000679285 -575.608295513801 -0.000000071708 -575.608295519956 -0.000000006155 -575.608295519983 -0.000000000027 -575.608295520011 -0.000000000028 -575.608295520002 0.000000000009 -575.608295520 9 5.726444474110e+02 -3.089704446830e+03 1.065125443989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.996892 -13.996888 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0.51039 0.24968 0.50989 0.26227 0.50989 0.26225 0.51039 0.24969 0.50989 0.26226 0.51039 0.24968 0.51317 0.28099 0.51479 0.27366 0.51317 0.28099 0.51479 0.27366 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 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 0.005529 0.005501 -0.403385 -0.403370 -0.483919 -0.483935 -0.000628 -0.000610 -0.000629 -0.000627 -0.483921 -0.483928 -0.403376 -0.403376 0.205837 0.211558 0.205838 0.211547 0.239918 0.227870 0.239927 0.227843 0.227858 0.239921 0.227855 0.239924 0.205836 0.211553 0.205837 0.211553 0.00000 2.09855557e-05 -6.70775845e-05 1.31533329e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0002 0.0000 0.0002 -70.7543 -88.8659 -82.7564 0.0002 0.0004 0.2085 10.0379 -8.0737 -1.9642 0.0002 0.0004 0.2085 0.0013 -0.0049 -0.0024 0.0005 -0.0015 -0.0018 0.0003 -0.0032 0.0006 0.0001 -3359.6666 -845.5523 -157.3350 0.0052 0.0173 0.0066 14.0487 0.0221 -1.1335 -678.1091 -596.3590 -159.0102 -10.8120 0.0052 0.0049 0 -575.6082955 5.179E-9 7.393E-5 7.4629228,-6.0025925,-1.4603303,0.0001486,0.0002778,0.1550017 C01 [X(C12H16N2)] 0.000021 -0.0000671 0.0000132 @ -0.000006363 0.000179689 0.000003063 -0.000005071 -0.000179985 -0.000005382 0.000026629 -0.000217317 0.000018132 0.000027653 0.000217096 -0.000016551 -0.000079307 0.000016781 0.000140978 -0.000080386 -0.000018063 -0.000143757 0.000068908 0.000070849 0.000043317 0.000066230 -0.000072316 -0.000043304 -0.000059973 0.000084629 0.000042531 -0.000061685 -0.000083810 -0.000041843 0.000078127 0.000016745 0.000142650 0.000078692 -0.000016864 -0.000143334 -0.000027433 -0.000217171 0.000015978 -0.000027503 0.000217309 -0.000015782 -0.000034997 -0.000006168 0.000024163 0.000056587 0.000035468 -0.000060191 -0.000035457 0.000005813 -0.000024578 0.000056869 -0.000035147 0.000059284 -0.000014582 0.000003102 -0.000011446 0.000034243 -0.000004103 -0.000088580 -0.000015827 -0.000003048 0.000014117 0.000037259 0.000006573 0.000090338 -0.000035428 -0.000005388 -0.000089180 0.000015337 0.000002885 -0.000012671 -0.000035703 0.000005657 0.000089498 0.000015373 -0.000002928 0.000012862 0.000035154 -0.000006215 0.000024784 -0.000056255 0.000035197 -0.000059534 0.000035081 0.000006131 -0.000025152 -0.000056174 -0.000035402 0.000059592 172.1418 AuxInfo=1/0/N:3,4,13,14,5,6,11,12,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.2,14.2/rA:30N2N2CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000077623 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:3,4,13,14,5,6,11,12,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.2,14.2/rA:30N2N2CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16178.inp" -scrdir="/scratch/" chk=000077623-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 000077623 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 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 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 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 (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| 0.000198 0.000072 0.003720 0.001119 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.129851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.3263094223 172 400 172 51 51 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 0 172.1418 AuxInfo=1/0/N:3,4,13,14,5,6,11,12,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.2,14.2/rA:30N2N2CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829273 0.000000 3.790344 4.264582 0.000000 4.264449 3.790202 1.546548 0.000000 2.465824 3.829651 1.545733 2.541724 0.000000 3.829619 2.465850 2.541647 1.545727 3.034814 0.000000 1.368067 2.430871 2.551818 2.904876 1.519080 2.576435 0.000000 2.430867 1.368064 2.904967 2.551727 2.576479 1.519073 1.427052 0.000000 1.368048 2.430873 4.887774 5.080918 3.726137 4.267870 2.349497 2.748932 0.000000 2.430871 1.368052 5.081086 4.887606 4.267881 3.726154 2.748937 2.349495 1.427073 0.000000 2.465832 3.829634 6.231759 6.550071 4.927255 5.786885 3.726157 4.267876 1.519079 2.576471 0.000000 3.829631 2.465833 6.550255 6.231577 5.786893 4.927285 4.267878 3.726153 2.576470 1.519076 3.034814 0.000000 3.790278 4.264511 7.396612 7.556363 6.231672 6.550167 4.887707 5.081006 2.551784 2.904929 1.545729 2.541678 0.000000 4.264499 3.790264 7.556496 7.396336 6.550142 6.231670 5.080996 4.887687 2.904928 2.551775 2.541686 1.545729 1.546545 0.000000 4.078554 4.400811 1.108660 2.179242 2.186319 2.758304 2.920839 3.148135 5.085932 5.219792 6.413648 6.630510 7.470081 7.702022 0.000000 4.627772 5.334097 1.106291 2.195679 2.182645 3.507079 3.491215 3.967086 5.822960 6.120140 7.092998 7.605698 8.342433 8.555215 1.779365 0.000000 4.400292 4.077954 2.179288 1.108660 2.758451 2.186316 3.147801 2.920457 5.219116 5.085224 6.629773 6.412863 7.701264 7.469148 3.092648 2.549674 0.000000 5.334053 4.627745 2.195667 1.106291 3.507131 2.182658 3.967058 3.491206 6.120089 5.822920 7.605636 7.092956 8.555244 8.342280 2.549591 2.507101 1.779372 0.000000 2.617562 4.516345 2.206838 3.508078 1.105303 3.963008 2.144135 3.380851 3.949001 4.735776 4.927971 6.226472 6.284159 6.850312 2.479898 2.601085 3.815973 4.368239 0.000000 2.848623 4.360345 2.184577 2.899050 1.109718 3.604528 2.142315 3.175766 4.100934 4.723736 5.184214 6.215886 6.577940 6.848415 3.091157 2.445212 2.677008 3.859846 1.767685 0.000000 4.516432 2.617364 3.508100 2.206886 3.963308 1.105296 3.380979 2.144126 4.735763 3.948871 6.226460 4.927753 6.850198 6.283993 3.815763 4.368295 2.480158 2.600950 4.958391 4.346115 0.000000 4.360181 2.849073 2.898569 2.184517 3.603995 1.109725 3.175475 2.142358 4.723826 4.101287 6.215989 5.184749 6.848720 6.578383 2.676329 3.859449 3.091173 2.445358 4.345079 4.376876 1.767709 0.000000 2.848809 4.360278 6.578142 6.848404 5.184419 6.215937 4.101102 4.723785 2.142334 3.175651 1.109721 3.604285 2.184549 2.898827 6.925254 7.354781 6.749717 7.937871 5.242988 5.204857 6.576315 6.800834 0.000000 2.617483 4.516379 6.284226 6.850234 4.927872 6.226453 3.948963 4.735765 2.144130 3.380918 1.105300 3.963145 2.206859 3.508086 6.378535 7.073355 7.006202 7.896072 4.680642 5.242584 6.818568 6.576225 1.767696 0.000000 4.360272 2.848859 6.848773 6.578172 6.215978 5.184519 4.723802 4.101134 3.175629 2.142336 3.604241 1.109722 2.898784 2.184541 6.750650 7.938180 6.924701 7.355025 6.576238 6.800768 5.242715 5.205492 4.376878 4.345555 0.000000 4.516378 2.617453 6.850287 6.283919 6.226456 4.927874 4.735760 3.948940 3.380929 2.144127 3.963168 1.105298 3.508085 2.206864 7.006747 7.895977 6.377638 7.073135 6.818573 6.576246 4.680400 5.243192 4.345640 4.958388 1.767698 0.000000 4.078292 4.400551 7.469860 7.701670 6.413307 6.630158 5.085622 5.219470 2.920672 3.147976 2.186318 2.758363 1.108662 2.179260 7.377882 8.447702 7.999050 8.642735 6.378175 6.924814 7.006364 6.750320 3.091165 2.480018 2.676629 3.815851 0.000000 4.627755 5.334070 8.342472 8.555141 7.092966 7.605667 5.822951 6.120115 3.491216 3.967080 2.182648 3.507101 1.106291 2.195674 8.447935 9.243777 8.642188 9.577671 7.073345 7.354640 7.895978 7.938146 2.445278 2.601017 3.859624 4.368268 1.779367 0.000000 4.400506 4.078236 7.701600 7.469379 6.630074 6.413240 5.219421 5.085559 3.147961 2.920646 2.758382 2.186320 2.179267 1.108663 7.999588 8.642440 7.376729 8.447277 7.006522 6.749965 6.378056 6.925184 2.676694 3.815875 3.091166 2.480041 3.092648 2.549641 0.000000 5.334065 4.627749 8.555324 8.342233 7.605656 7.092984 6.120114 5.822941 3.967082 3.491212 3.507106 2.182647 2.195672 1.106291 8.643016 9.577703 8.447017 9.243681 7.896075 7.937863 7.073131 7.355175 3.859662 4.368263 2.445282 2.601007 2.549629 2.507104 1.779369 0.000000 C12H16N2 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 0 172.1418 AuxInfo=1/0/N:3,4,13,14,5,6,11,12,7,8,9,10,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,13.2,14.2/rA:30N2N2CCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8064363 0.4124162 0.3453933 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= 6312 LenP2D= 21586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.00D-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= 169 169 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.365932463140 -575.445632883207 -0.079700420067 -575.606999172112 -0.161366288905 -575.607812345633 -0.000813173521 -575.608399426695 -0.000587081062 -575.608419328717 -0.000019902023 -575.608288382931 0.000130945786 -575.608288350395 0.000000032536 -575.608288829287 -0.000000478892 -575.608288903111 -0.000000073824 -575.608288904582 -0.000000001472 -575.608288905391 -0.000000000809 -575.608288905461 -0.000000000070 -575.608288905 13 5.726444928294e+02 -3.089704589773e+03 1.065125498616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282449. 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= 6.64D-15 1.08D-09 XBig12= 2.76D+02 1.17D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 9.42D+01 2.56D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 1.70D-01 5.79D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 4.79D-05 7.58D-04. 50 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 4.01D-09 6.91D-06. 5 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 5.45D-13 1.08D-07. 3 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 2.69D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 418 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.974 0.001 133.176 -0.002 1.838 90.215 294.764 0.003 258.413 -0.007 7.899 157.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1483.600S 2017-06-17T23:45:00.000+02:00 -13.99689 -13.99689 -9.93889 -9.93887 -9.93862 -9.93862 -9.89587 -9.89586 -9.89586 -9.89586 -9.89486 -9.89485 -9.89477 -9.89477 -0.89017 -0.82026 -0.76255 -0.73474 -0.68315 -0.67687 -0.65770 -0.60746 -0.56811 -0.55305 -0.55198 -0.51891 -0.48457 -0.47453 -0.42773 -0.41587 -0.40430 -0.38796 -0.38437 -0.38219 -0.38018 -0.37392 -0.35729 -0.34650 -0.33760 -0.33639 -0.30267 -0.29776 -0.29714 -0.29000 -0.28759 -0.28226 -0.27294 -0.25905 -0.22810 -0.21259 -0.18252 -0.07100 -0.03816 0.07062 0.09396 0.09605 0.10333 0.10599 0.12160 0.12359 0.12367 0.12529 0.14279 0.15190 0.15337 0.15962 0.16049 0.17093 0.17850 0.18148 0.18987 0.19633 0.19819 0.19821 0.20664 0.21018 0.22249 0.22253 0.22426 0.23692 0.25611 0.25682 0.27047 0.28061 0.28390 0.28950 0.30549 0.30663 0.30972 0.31186 0.31472 0.33534 0.34121 0.35029 0.36882 0.37012 0.37773 0.38302 0.38560 0.38751 0.40106 0.41909 0.41910 0.43692 0.45103 0.45624 0.47559 0.48135 0.48547 0.48744 0.49034 0.49931 0.50660 0.54867 0.57059 0.58545 0.59712 0.61559 0.61592 0.64958 0.67923 0.67995 0.69060 0.74502 0.75325 0.79745 0.82412 0.87700 0.88467 0.91409 0.92857 0.93093 0.94981 0.97363 0.97900 0.99244 1.03556 1.07693 1.07707 1.08597 1.10876 1.10919 1.12213 1.13225 1.13453 1.13528 1.16925 1.17546 1.21260 1.22360 1.28436 1.28922 1.39392 1.39943 1.43171 1.43313 1.51025 1.55629 22.37865 22.46801 22.56306 22.56508 22.61226 22.61852 22.65562 22.65641 22.67767 22.67813 22.70905 22.70945 31.57375 31.58568 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 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 0.005524 0.005497 -0.403389 -0.403374 -0.483907 -0.483923 -0.000629 -0.000611 -0.000630 -0.000627 -0.483909 -0.483916 -0.403379 -0.403379 0.205835 0.211558 0.205837 0.211548 0.239916 0.227867 0.239925 0.227840 0.227854 0.239920 0.227852 0.239922 0.205834 0.211554 0.205835 0.211553 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 N N C C C C C C C C C C C C 0.005524 0.005497 0.014005 0.014011 -0.016124 -0.016158 -0.000629 -0.000611 -0.000630 -0.000627 -0.016135 -0.016142 0.014009 0.014010 0.00000 -2.22240349e-05 6.60746079e-05 1.26405561e-05 1.88973789e+02 1.00497451e-03 1.33176285e+02 -2.08916061e-03 1.83808583e+00 9.02145936e+01 -20.3274 -0.0007 -0.0006 -0.0004 7.0223 7.7027 60.7037 62.2817 99.1128 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 60.7037 62.2817 99.0551 195.6981 211.3881 213.0795 293.5855 304.3572 360.5572 366.4066 420.2486 434.4792 437.7268 463.9957 489.3903 542.8384 608.1961 625.1046 674.0739 686.0310 742.6913 743.4879 818.7489 835.1950 860.0602 873.8270 890.2583 902.6758 914.0377 929.9766 969.7332 987.8942 1079.2360 1081.9097 1087.8772 1091.1912 1122.3166 1132.5969 1140.2051 1156.8469 1156.9504 1172.1432 1236.3367 1236.5693 1237.9907 1245.9097 1254.3065 1255.3391 1286.8061 1322.0914 1330.3328 1334.4260 1338.8271 1338.8839 1343.8075 1358.1396 1391.4261 1414.7292 1442.6824 1449.8955 1451.2295 1456.6108 1472.1610 1473.8860 1476.5456 1476.5839 1512.5637 1525.0072 2969.4892 2969.8700 2970.2351 2970.2758 2979.0898 2979.3998 2980.8626 2980.9365 3038.5649 3038.7916 3040.8562 3041.5160 3044.5187 3044.7430 3052.4117 3052.6777 2.9768 2.5927 2.2130 2.3867 4.0583 3.4898 1.6704 1.9723 3.1665 2.5354 3.6998 4.1237 4.4068 3.3568 2.4003 4.7145 3.4217 2.2481 2.8944 5.9635 2.8432 4.8331 1.5351 1.9371 2.4432 2.3229 1.5007 1.5026 2.4655 2.2441 2.6889 2.0475 1.9546 1.9656 1.7651 1.4870 1.1293 1.2541 2.4693 1.9896 1.4389 6.3931 1.3748 3.1056 1.5613 1.4133 1.2288 2.3948 1.3283 1.6593 1.3966 1.4724 1.4591 1.3983 1.4965 2.0434 5.3055 4.9775 1.1999 1.0816 1.0766 1.1522 1.1016 1.0981 1.0896 1.0926 9.2545 4.5309 1.0665 1.0669 1.0667 1.0668 1.0651 1.0654 1.0597 1.0596 1.0946 1.0946 1.0944 1.0943 1.0977 1.0975 1.1023 1.1023 0.0065 0.0059 0.0128 0.0539 0.1068 0.0934 0.0848 0.1076 0.2425 0.2005 0.3850 0.4586 0.4975 0.4258 0.3387 0.8185 0.7457 0.5176 0.7749 1.6536 0.9240 1.5741 0.6063 0.7961 1.0648 1.0451 0.7008 0.7214 1.2136 1.1435 1.4898 1.1773 1.3414 1.3556 1.2308 1.0432 0.8381 0.9478 1.8914 1.5688 1.1348 5.1752 1.2381 2.7979 1.4098 1.2926 1.1391 2.2235 1.2959 1.7088 1.4562 1.5447 1.5409 1.4769 1.5922 2.2207 6.0519 5.8696 1.4714 1.3396 1.3360 1.4404 1.4066 1.4055 1.3996 1.4035 12.4747 6.2083 5.5407 5.5442 5.5447 5.5454 5.5696 5.5720 5.5475 5.5475 5.9542 5.9556 5.9626 5.9646 5.9950 5.9943 6.0509 6.0521 0.6060 0.0017 0.0000 8.9998 1.8398 0.0000 0.3298 0.0000 0.0000 0.0000 0.0000 0.0000 1.7959 2.3181 4.8649 0.0000 0.0115 0.0000 3.4686 0.0000 0.0000 0.7347 21.3276 0.0000 0.0000 16.9560 9.6914 0.0000 9.0145 0.0000 0.0000 10.1648 0.0000 1.5852 0.0000 1.6060 2.1288 0.0000 0.0000 8.9096 0.0010 7.2139 0.0026 7.5207 1.7761 1.9724 0.0000 0.0000 8.9933 0.0000 0.2207 0.0000 2.2026 0.0009 7.8431 0.0000 181.2847 3.1430 0.0000 0.0000 52.6582 20.7896 0.0000 22.4833 17.6157 0.0128 0.0000 0.0000 0.0016 0.8627 51.5014 13.4840 71.5471 0.0352 0.2239 80.0760 0.0030 78.4103 123.8681 0.0011 19.8192 0.0009 0.0054 126.2283 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 0.00 0.00 -0.10 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