Gaussian 09 GINC-KIMIK2020 CBGUSER 000260109 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:14,15,11,12,13,16,8,7,9,10,6,4,5,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:31OOO1N2N2NC3C3C3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s5s7;s2s4s5;s8;s1;s2;s12;s13;s3s6;s11;s11;s11;s12;s12;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16706.inp" -scrdir="/scratch/" chk=000260109.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000260109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 9 12 10 13 16 8 10 9 10 7 16 22 8 9 11 17 18 19 14 20 21 15 23 24 25 26 27 28 29 30 31 1.3516 1.4832 1.3452 1.4841 1.2174 1.3674 1.3718 1.3635 1.3826 1.428 1.4014 1.0198 1.4218 1.4259 1.4837 1.1126 1.0985 1.1024 1.5122 1.1034 1.1028 1.5123 1.1027 1.1029 1.0974 1.0984 1.0996 1.0962 1.1003 1.0999 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 9 7 7 16 6 6 8 4 4 7 1 1 5 2 2 4 8 8 8 17 17 18 1 1 1 14 14 20 2 2 2 15 15 23 12 12 12 25 25 26 13 13 13 28 28 29 3 3 6 1 2 4 5 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 15 15 15 15 15 15 16 16 16 12 13 10 10 16 22 22 8 9 9 7 11 11 5 7 7 4 5 5 17 18 19 18 19 19 14 20 21 20 21 21 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 31 31 117.6422 117.2859 117.4371 115.2196 123.2816 114.0615 120.2932 123.3495 119.8122 116.8382 121.1485 116.2865 122.5646 119.8611 116.8694 123.2448 113.9224 119.973 126.1023 109.7871 112.0089 112.4494 106.9717 107.142 108.2186 102.491 107.6961 107.7512 113.79 113.9298 110.517 101.9658 107.9474 107.9792 113.8509 113.8043 110.6212 111.0536 111.7728 111.4679 107.8314 107.7101 106.7855 111.3216 111.4088 111.4947 108.034 108.0879 106.2719 123.1645 123.6192 113.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 13 13 10 10 10 10 10 8 8 10 10 9 9 16 16 22 22 7 7 22 22 6 6 9 9 6 6 8 8 4 4 4 7 7 7 1 1 1 20 20 20 21 21 21 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 12 12 12 10 10 13 13 13 8 8 10 10 9 9 10 10 7 7 7 7 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 7 14 20 21 4 5 15 23 24 7 11 2 5 1 7 2 4 8 9 8 9 3 31 3 31 4 11 4 11 1 5 1 5 17 18 19 17 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -1.3121 -179.563 -179.2593 -58.9698 60.2674 -179.3915 1.117 179.4162 -60.3767 59.2483 0.5752 -179.2287 179.5562 -0.9889 -178.966 -0.8316 -179.476 1.0993 59.7557 -120.4095 -137.7077 42.1272 -9.5937 173.8073 -171.0908 12.3102 179.475 -0.7337 -0.3644 179.427 -1.1447 -179.3309 178.7007 0.5145 112.7439 -128.5694 -6.4369 -67.0569 51.6298 173.7623 177.6549 -61.8756 57.5462 61.6843 -177.8462 -58.4244 -66.2445 54.225 173.6468 -179.508 -58.8448 59.7009 64.5093 -174.8275 -56.2818 -63.5089 57.1544 175.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7209 LenP2D= 23580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.43D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00580 0.00591 0.00603 0.00632 0.01033 0.01595 0.01627 0.01669 0.01739 0.01963 0.02014 0.02049 0.02316 0.02412 0.03196 0.05385 0.05447 0.05476 0.05587 0.05691 0.05772 0.05820 0.05836 0.05854 0.07370 0.07477 0.07888 0.10980 0.11090 0.13428 0.13443 0.14586 0.15644 0.15949 0.15998 0.16000 0.16000 0.16000 0.16005 0.16069 0.16171 0.16357 0.21901 0.21966 0.22795 0.23028 0.24580 0.24849 0.24885 0.24973 0.24998 0.25209 0.26135 0.27798 0.31112 0.31411 0.32216 0.32275 0.33202 0.33322 0.33367 0.33377 0.33404 0.33503 0.33668 0.33709 0.33793 0.33854 0.33967 0.34044 0.34134 0.34297 0.35154 0.36150 0.40046 0.40806 0.43068 0.44387 0.47117 0.48690 0.49257 0.51510 0.52539 0.54412 0.55412 0.88860 RFO step: Lambda=-5.45756574D-07. 1 2 3 0.00167436 0.00000182 0.00000000 0.00000156 0.00000027 0.00000027 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 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 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 2.61823 2.82158 2.60545 2.81473 2.37849 2.59542 2.56160 2.55218 2.58594 2.69268 2.63160 1.93847 2.69455 2.69357 2.84320 2.08824 2.08993 2.07856 2.88122 2.08746 2.08791 2.88256 2.08967 2.08954 2.08834 2.08559 2.08505 2.08896 2.08465 2.08470 2.10566 2.05000 2.05082 2.05043 2.01526 2.22029 2.00466 2.02619 2.19019 2.05980 2.03144 2.10322 2.03427 2.14533 2.09928 2.03058 2.15308 2.00407 2.07032 2.20865 1.92652 1.93837 1.90329 1.85723 1.91975 1.91846 1.85814 1.88925 1.89262 1.96568 1.96641 1.88901 1.85146 1.89898 1.89950 1.96260 1.96220 1.88735 1.91352 1.93931 1.93683 1.88877 1.88982 1.89425 1.91747 1.93400 1.93403 1.89368 1.89382 1.88978 2.20299 2.14532 1.93487 -0.01882 -3.13706 -3.12754 -1.01011 1.03550 3.13360 0.00919 3.13384 -1.03407 1.01876 -0.03108 3.08252 3.11113 -0.04923 -3.11394 0.00260 -3.09762 0.06338 0.85787 -2.34992 -2.56576 0.50963 -0.06261 3.08341 -2.91917 0.22685 -3.11992 0.05150 0.08691 -3.02485 -0.03731 3.12842 3.04411 -0.07334 1.90549 -2.32208 -0.20535 -1.26483 0.79078 2.90751 3.13476 -1.06138 1.04798 1.06687 -3.12927 -1.01991 -1.07601 1.01103 3.12039 3.14002 -1.05082 1.04748 1.06621 -3.12462 -1.02633 -1.06895 1.02340 3.12169 0.00004 0.00011 -0.00015 0.00015 0.00026 0.00000 -0.00005 -0.00008 0.00003 0.00003 0.00007 0.00001 -0.00009 0.00005 0.00006 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 0.00007 -0.00008 -0.00009 -0.00004 -0.00002 -0.00006 0.00010 -0.00004 -0.00008 0.00006 0.00003 0.00001 0.00004 -0.00005 -0.00003 0.00006 -0.00002 0.00008 -0.00012 0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00005 -0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00004 0.00017 0.00000 -0.00010 -0.00001 -0.00002 0.00009 -0.00002 0.00002 -0.00005 -0.00002 0.00009 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00005 0.00004 0.00001 0.00004 0.00004 0.00012 -0.00021 -0.00012 -0.00008 0.00002 0.00005 0.00020 -0.00026 -0.00003 0.00004 -0.00001 0.00006 0.00003 -0.00009 0.00002 0.00004 -0.00005 -0.00004 -0.00001 0.00004 0.00003 -0.00002 -0.00016 0.00000 0.00007 0.00009 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00022 0.00001 0.00001 0.00005 0.00006 0.00010 -0.00026 0.00002 0.00002 0.00005 0.00005 0.00011 0.00004 0.00009 -0.00012 0.00006 -0.00009 -0.00013 -0.00011 -0.00015 -0.00026 0.00017 0.00005 0.00007 0.00002 0.00002 -0.00010 0.00037 -0.00010 -0.00005 0.00011 -0.00045 0.00004 0.00069 0.00052 0.00057 0.00040 0.00028 -0.00012 0.00034 -0.00006 -0.00005 0.00007 0.00011 0.00024 0.00013 -0.00002 -0.00003 -0.00018 -0.00013 -0.00012 -0.00013 -0.00025 -0.00024 -0.00025 0.00006 -0.00001 0.00013 0.00004 -0.00003 0.00011 0.00008 0.00001 0.00014 -0.00001 -0.00010 0.00007 -0.00001 -0.00009 0.00008 -0.00003 -0.00011 0.00006 0.00002 0.00042 -0.00044 0.00065 0.00010 0.00000 -0.00003 -0.00009 0.00024 0.00005 0.00034 0.00002 -0.00027 0.00018 0.00009 -0.00004 -0.00001 0.00009 0.00011 -0.00003 -0.00001 0.00003 -0.00004 -0.00005 0.00006 0.00004 0.00001 0.00007 0.00000 0.00001 0.00024 -0.00002 -0.00004 -0.00003 -0.00003 -0.00040 0.00040 -0.00011 -0.00033 0.00020 0.00014 0.00007 0.00012 -0.00023 -0.00010 0.00019 -0.00007 0.00039 -0.00043 0.00005 -0.00019 0.00029 0.00008 -0.00003 -0.00042 0.00027 0.00029 -0.00010 -0.00017 0.00001 -0.00001 -0.00003 0.00024 -0.00035 -0.00031 0.00011 0.00014 0.00013 -0.00001 -0.00008 -0.00003 0.00004 0.00007 0.00002 -0.00006 -0.00007 -0.00007 0.00008 0.00008 0.00005 0.00008 0.00027 -0.00035 0.00077 0.00019 -0.00063 -0.00050 -0.00069 0.00008 -0.00018 0.00016 0.00025 0.00003 0.00115 -0.00046 -0.00016 0.00012 -0.00015 0.00048 -0.00064 -0.00093 0.00048 0.00068 -0.00001 0.00019 -0.00121 -0.00074 -0.00079 -0.00032 -0.00131 0.00039 -0.00150 0.00020 0.00111 0.00051 0.00127 0.00067 -0.00289 -0.00287 -0.00230 -0.00454 -0.00452 -0.00394 0.00030 0.00029 0.00024 0.00023 0.00022 0.00017 0.00027 0.00026 0.00022 -0.00005 -0.00003 -0.00006 0.00016 0.00018 0.00015 -0.00020 -0.00018 -0.00022 0.00006 0.00043 -0.00042 0.00069 0.00026 0.00000 -0.00014 -0.00010 0.00021 0.00014 0.00032 0.00004 -0.00033 0.00017 0.00019 -0.00008 0.00002 0.00010 0.00010 -0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00007 0.00009 0.00005 0.00008 0.00004 0.00005 0.00036 -0.00023 -0.00016 -0.00011 -0.00001 -0.00035 0.00060 -0.00038 -0.00036 0.00023 0.00013 0.00013 0.00015 -0.00032 -0.00008 0.00023 -0.00013 0.00035 -0.00044 0.00009 -0.00016 0.00026 -0.00008 -0.00002 -0.00036 0.00036 0.00028 -0.00009 -0.00015 0.00003 0.00001 -0.00008 0.00021 -0.00036 -0.00033 0.00015 0.00018 0.00010 -0.00024 -0.00006 -0.00002 0.00009 0.00012 0.00012 -0.00031 -0.00005 -0.00005 0.00013 0.00013 0.00016 0.00012 0.00036 -0.00047 0.00083 0.00011 -0.00076 -0.00062 -0.00084 -0.00018 0.00000 0.00021 0.00032 0.00005 0.00117 -0.00056 0.00021 0.00001 -0.00020 0.00059 -0.00109 -0.00089 0.00118 0.00120 0.00056 0.00058 -0.00093 -0.00086 -0.00045 -0.00038 -0.00137 0.00046 -0.00139 0.00044 0.00124 0.00049 0.00124 0.00049 -0.00303 -0.00299 -0.00243 -0.00479 -0.00475 -0.00419 0.00036 0.00028 0.00037 0.00027 0.00019 0.00028 0.00035 0.00027 0.00036 -0.00006 -0.00013 0.00001 0.00015 0.00009 0.00023 -0.00023 -0.00029 -0.00016 2.61829 2.82201 2.60503 2.81542 2.37876 2.59541 2.56147 2.55208 2.58615 2.69282 2.63192 1.93851 2.69423 2.69374 2.84339 2.08816 2.08995 2.07865 2.88132 2.08745 2.08792 2.88257 2.08964 2.08949 2.08841 2.08568 2.08511 2.08904 2.08469 2.08475 2.10602 2.04977 2.05066 2.05032 2.01525 2.21993 2.00526 2.02581 2.18983 2.06003 2.03156 2.10335 2.03441 2.14501 2.09920 2.03080 2.15295 2.00442 2.06988 2.20874 1.92636 1.93863 1.90321 1.85721 1.91939 1.91882 1.85842 1.88916 1.89246 1.96571 1.96642 1.88893 1.85167 1.89863 1.89917 1.96275 1.96238 1.88745 1.91328 1.93924 1.93682 1.88886 1.88994 1.89437 1.91716 1.93395 1.93398 1.89382 1.89395 1.88995 2.20311 2.14567 1.93439 -0.01799 -3.13695 -3.12830 -1.01073 1.03466 3.13343 0.00919 3.13405 -1.03375 1.01881 -0.02991 3.08197 3.11135 -0.04921 -3.11413 0.00319 -3.09871 0.06249 0.85905 -2.34872 -2.56520 0.51021 -0.06354 3.08255 -2.91962 0.22647 -3.12129 0.05196 0.08552 -3.02442 -0.03607 3.12892 3.04535 -0.07285 1.90247 -2.32507 -0.20778 -1.26962 0.78603 2.90332 3.13512 -1.06111 1.04835 1.06714 -3.12909 -1.01963 -1.07566 1.01130 3.12075 3.13996 -1.05094 1.04749 1.06637 -3.12453 -1.02610 -1.06918 1.02310 3.12154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000044 0.005736 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.242832e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 9 12 10 13 16 8 10 9 10 7 16 22 8 9 11 17 18 19 14 20 21 15 23 24 25 26 27 28 29 30 31 1.3855 1.4931 1.3787 1.4895 1.2586 1.3734 1.3555 1.3506 1.3684 1.4249 1.3926 1.0258 1.4259 1.4254 1.5046 1.105 1.1059 1.0999 1.5247 1.1046 1.1049 1.5254 1.1058 1.1057 1.1051 1.1036 1.1034 1.1054 1.1032 1.1032 1.1143 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 10 8 9 7 7 16 6 6 8 4 4 7 1 1 5 2 2 4 8 8 8 17 17 18 1 1 1 14 14 20 2 2 2 15 15 23 12 12 12 25 25 26 13 13 13 28 28 29 3 3 6 1 2 4 5 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 15 15 15 15 15 15 16 16 16 12 13 10 10 16 22 22 8 9 9 7 11 11 5 7 7 4 5 5 17 18 19 18 19 19 14 20 21 20 21 21 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 31 31 117.4565 117.5032 117.4811 115.4657 127.2132 114.8585 116.0921 125.4887 118.0177 116.3928 120.5058 116.5551 122.9185 120.28 116.3434 123.3622 114.8248 118.6206 126.5462 110.3814 111.0605 109.0505 106.4116 109.9936 109.9196 106.4637 108.246 108.4389 112.6252 112.667 108.2322 106.0811 108.8038 108.8334 112.4487 112.4255 108.1373 109.6366 111.1142 110.9724 108.2185 108.2784 108.5324 109.8632 110.8101 110.8119 108.5 108.5078 108.2766 126.2222 122.9177 110.8596 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 13 13 10 10 10 10 10 8 8 10 10 9 9 16 16 22 22 7 7 22 22 6 6 9 9 6 6 8 8 4 4 4 7 7 7 1 1 1 20 20 20 21 21 21 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 12 12 12 10 10 13 13 13 8 8 10 10 9 9 10 10 7 7 7 7 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 7 14 20 21 4 5 15 23 24 7 11 2 5 1 7 2 4 8 9 8 9 3 31 3 31 4 11 4 11 1 5 1 5 17 18 19 17 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -1.0781 -179.7403 -179.1949 -57.8752 59.3299 179.5423 0.5266 179.5557 -59.248 58.3708 -1.7808 176.6156 178.2549 -2.8206 -178.4155 0.1491 -177.4804 3.6315 49.1525 -134.6406 -147.0074 29.1996 -3.5872 176.6662 -167.2561 12.9973 -178.7583 2.9506 4.9798 -173.3113 -2.1379 179.2454 174.4148 -4.2019 109.1767 -133.0454 -11.7659 -72.4693 45.3086 166.5881 179.6087 -60.8128 60.0447 61.1273 -179.2942 -58.4366 -61.6508 57.9278 178.7853 179.9099 -60.2073 60.0162 61.0895 -179.0277 -58.8042 -61.2466 58.6363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:14,15,11,12,13,16,8,7,9,10,6,4,5,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:31OOO1N2N2NC3C3C3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s5s7;s2s4s5;s8;s1;s2;s12;s13;s3s6;s11;s11;s11;s12;s12;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706755 0.000000 4.463831 6.253638 0.000000 4.125573 2.277758 4.312199 0.000000 2.349735 2.362071 4.982721 2.455298 0.000000 2.747072 5.506312 2.304892 3.751868 3.738311 0.000000 2.366930 4.078473 2.862283 2.429523 2.454397 1.428020 0.000000 3.646548 3.529658 3.135409 1.367390 2.818260 2.508617 1.421811 0.000000 1.351647 3.563782 3.985699 2.774758 1.363486 2.469244 1.425922 2.425988 0.000000 3.572653 1.345219 5.039423 1.371837 1.382551 4.162283 2.734969 2.341019 2.318831 0.000000 4.913378 4.698040 2.940945 2.422448 4.300555 3.006075 2.548339 1.483744 3.816809 3.680851 0.000000 1.483249 4.937214 5.840200 5.015983 2.722005 4.230004 3.727221 4.851942 2.426366 4.104052 6.226582 0.000000 4.922068 1.484073 7.284427 3.644954 2.719093 6.367098 4.982496 4.757513 4.081767 2.417129 6.052793 4.695508 0.000000 2.336034 6.444866 6.397141 6.354365 4.186759 4.768537 4.687327 5.980926 3.617987 5.558501 7.235086 1.512209 6.180940 0.000000 6.429875 2.328127 8.477611 4.587775 4.184194 7.723199 6.308320 5.857453 5.536047 3.603360 6.992362 6.180682 1.512303 7.648917 0.000000 3.809293 6.392273 1.217420 4.496917 4.786412 1.401370 2.489859 3.202157 3.579799 5.082461 3.230327 5.246304 7.326706 5.642085 8.630669 0.000000 5.189196 5.317834 2.174009 3.110034 4.802857 3.084952 2.906538 2.134709 4.205025 4.286780 1.112576 6.539837 6.632600 7.452494 7.588076 2.820567 0.000000 5.115619 5.455517 3.201806 3.217440 4.843173 2.902988 2.835009 2.151678 4.180851 4.384359 1.098473 6.494743 6.763451 7.367688 7.751883 3.181096 1.777061 0.000000 5.787891 4.647005 3.890116 2.521937 4.798075 4.088942 3.468463 2.160103 4.584042 3.891419 1.102412 7.008105 6.097161 8.123434 6.823807 4.308214 1.782174 1.783019 0.000000 2.100570 4.648450 5.941153 4.992091 2.656343 4.691770 4.027683 4.999997 2.687496 3.969296 6.409529 1.103372 4.271139 2.202346 5.709954 5.552035 6.631904 6.847008 7.124689 0.000000 2.100894 4.644926 6.488577 4.984721 2.656596 4.694397 4.030045 4.996860 2.697262 3.966651 6.407588 1.102847 4.279614 2.203626 5.717015 5.873553 6.890029 6.632641 7.091641 1.812919 0.000000 2.539149 5.985121 3.201977 4.431793 4.010665 1.019816 2.065622 3.287391 2.684272 4.654853 3.864311 3.948241 6.697571 4.254285 8.110343 2.108471 4.054122 3.588525 4.919263 4.615567 4.368674 0.000000 4.631054 2.104014 7.539324 3.965813 2.653427 6.295824 4.975982 4.934813 3.952882 2.691871 6.288043 4.268275 1.102671 5.707291 2.202620 7.403835 6.967002 6.849384 6.419141 4.046141 3.631305 6.465960 0.000000 4.633388 2.104603 7.055123 3.955323 2.653927 6.280572 4.960688 4.918423 3.941910 2.684531 6.266362 4.283158 1.102912 5.721269 2.202244 7.135637 6.687811 7.034298 6.429884 3.636975 4.076402 6.625409 1.813538 0.000000 3.327192 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0.28101 0.50909 0.25275 0.50946 0.25423 0.51531 0.30587 -1.1344 -5.2717 3.0205 6.1807 -84.9893 -91.2405 -98.0320 -4.0700 -8.2945 4.9053 6.4313 0.1801 -6.6114 -4.0700 -8.2945 4.9053 -20.8948 -48.9244 21.5460 -9.2547 -38.8411 24.9400 7.0901 -18.8890 18.5150 -12.7448 -3013.7465 -2116.4481 -285.0369 85.3359 -65.6767 205.7849 163.8554 -34.7523 170.9142 -971.5641 -629.8578 -443.6224 98.6015 -38.0712 92.2089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:14,15,11,12,13,16,8,7,9,10,6,4,5,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:31OOO1N2N2NC3C3C3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s5s7;s2s4s5;s8;s1;s2;s12;s13;s3s6;s11;s11;s11;s12;s12;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733098 0.000000 4.722840 6.481859 0.000000 4.144152 2.303860 4.467742 0.000000 2.372899 2.362413 5.220449 2.432941 0.000000 2.709986 5.522962 2.365367 3.767726 3.707198 0.000000 2.388308 4.100494 3.001227 2.430587 2.443969 1.424905 0.000000 3.671544 3.562875 3.252112 1.373436 2.807282 2.534283 1.425896 0.000000 1.385506 3.565099 4.219331 2.760351 1.350557 2.443395 1.425376 2.423180 0.000000 3.587465 1.378744 5.234996 1.355543 1.368419 4.145268 2.723166 2.332821 2.299099 0.000000 4.953802 4.750300 2.986250 2.449007 4.307626 3.073111 2.574612 1.504558 3.834922 3.691364 0.000000 1.493113 4.956903 6.144308 5.036936 2.759592 4.202711 3.754561 4.882381 2.461033 4.127575 6.272546 0.000000 4.928805 1.489489 7.539456 3.668335 2.724737 6.359146 4.994117 4.785317 4.074362 2.452801 6.102147 4.692706 0.000000 2.417516 6.481416 6.785149 6.428588 4.253756 4.839228 4.796833 6.083200 3.717350 5.615203 7.361374 1.524675 6.168666 0.000000 6.454143 2.409165 8.791525 4.703597 4.221194 7.778020 6.380857 5.968903 5.565836 3.704666 7.139176 6.164929 1.525384 7.608402 0.000000 3.904013 6.479938 1.258643 4.547456 4.858940 1.392585 2.523844 3.236057 3.660410 5.136027 3.262529 5.365136 7.415046 5.861518 8.778896 0.000000 5.322071 5.353125 2.281647 3.112153 4.856749 3.213382 2.976124 2.154737 4.290879 4.302358 1.105049 6.683837 6.685736 7.696437 7.716269 2.953370 0.000000 5.068218 5.521473 3.095462 3.261231 4.810048 2.913944 2.815307 2.163956 4.139306 4.389199 1.105944 6.451712 6.807630 7.397909 7.909256 3.088275 1.770546 0.000000 5.767142 4.642015 3.988290 2.495545 4.735495 4.128313 3.449091 2.133975 4.538281 3.840771 1.099924 6.983688 6.087299 8.175594 6.930711 4.357711 1.806140 1.806056 0.000000 2.117175 4.644628 6.312319 5.019632 2.684184 4.669247 4.055472 5.045707 2.716591 3.987275 6.492364 1.104639 4.231121 2.200159 5.647543 5.715488 6.813056 6.843112 7.151774 0.000000 2.119840 4.660020 6.759680 4.990991 2.692042 4.685937 4.063016 5.013832 2.729991 3.985602 6.421950 1.104876 4.279035 2.200857 5.698271 5.972330 6.992355 6.572696 7.012379 1.790163 0.000000 2.364573 5.997920 3.224848 4.474747 3.940286 1.025793 2.076417 3.351174 2.604625 4.635844 3.986511 3.784571 6.658355 4.170334 8.133795 2.061092 4.214926 3.688144 5.005690 4.439129 4.278057 0.000000 4.630592 2.122071 7.785164 3.987654 2.659660 6.298986 4.999988 4.963002 3.948972 2.728661 6.322194 4.244141 1.105804 5.669230 2.199503 7.486873 7.017036 6.874981 6.368218 3.974698 3.610199 6.447585 0.000000 4.615015 2.122399 7.339113 3.988552 2.655283 6.237115 4.950501 4.947321 3.917385 2.722946 6.336003 4.259773 1.105734 5.680059 2.199163 7.226385 6.776893 7.074387 6.466085 3.581052 4.057321 6.511901 1.790728 0.000000 3.390136 6.941971 7.840088 7.199332 4.883875 5.919101 5.775785 6.997358 4.585545 6.248417 8.333827 2.162943 6.398998 1.105099 7.742176 6.949821 8.694562 8.411510 9.097053 2.546593 2.550674 5.267786 5.841757 5.867239 0.000000 2.678313 6.955867 6.878957 6.695708 4.689083 4.768632 4.908610 6.223593 3.999343 6.005626 7.393112 2.180593 6.754188 1.103647 8.210058 5.822994 7.794702 7.266988 8.226859 3.115816 2.549110 3.940168 6.151320 6.409000 1.789385 0.000000 2.669645 6.942394 6.430598 6.711283 4.680492 4.743410 4.894754 6.242207 3.984063 6.002272 7.446625 2.178594 6.722641 1.103361 8.174194 5.549846 7.625979 7.504550 8.338758 2.549165 3.114807 4.105779 6.371528 6.117517 1.789831 1.791515 0.000000 6.910658 3.384937 9.641064 5.686677 4.851625 8.519238 7.160170 6.894795 6.195477 4.578344 8.134605 6.388524 2.166712 7.737196 1.105431 9.564186 8.706322 8.873732 7.981739 5.813017 5.878894 8.785175 2.548626 2.549248 7.712821 8.386958 8.341368 0.000000 6.916826 2.659604 8.754167 4.803063 4.649513 8.027506 6.628158 6.098529 5.944843 3.969442 7.173043 6.740487 2.177014 8.196108 1.103150 8.894181 7.627839 8.049612 6.912822 6.120988 6.419210 8.490899 3.112690 2.546057 8.378379 8.860738 8.645812 1.792428 0.000000 6.927553 2.658036 9.129926 4.800909 4.651924 8.075129 6.664561 6.110094 5.965566 3.972472 7.159384 6.731495 2.177057 8.189668 1.103176 9.106147 7.840201 7.873845 6.819676 6.359905 6.147738 8.441548 2.547519 3.112451 8.361923 8.677417 8.828061 1.792537 1.788080 0.000000 4.366789 7.484191 2.085682 5.593745 5.707731 2.070254 3.429202 4.267403 4.422307 6.120983 4.228178 5.775228 8.347402 5.999811 9.753617 1.114268 3.932077 3.849835 5.313210 6.234025 6.426804 2.254649 8.337179 8.132041 7.096388 5.827048 5.604216 10.497309 9.917034 10.085189 0.000000 0.5953831 0.3632180 0.2352788 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7182 LenP2D= 23420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.44D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -778.661233218584 -778.586336645284 0.074896573300 -778.881011903755 -0.294675258470 -778.892244775879 -0.011232872125 -778.997402881788 -0.105158105908 -779.001891964116 -0.004489082329 -779.002609151642 -0.000717187526 -779.002787423765 -0.000178272123 -779.002792463027 -0.000005039262 -779.002865640126 -0.000073177099 -779.002865433174 0.000000206952 -779.002865873806 -0.000000440632 -779.002865950121 -0.000000076315 -779.002865963646 -0.000000013525 -779.002865965558 -0.000000001912 -779.002865965613 -0.000000000055 -779.002865965601 0.000000000012 -779.002865965637 -0.000000000035 -779.002865966 18 7.758892419694e+02 -4.058907048816e+03 1.384532258173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46292445e-01 -2.07406173e+00 1.18836189e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 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 -0.010252875 -0.006023067 0.001893741 0.009953522 -0.001856122 -0.000858398 0.016233578 0.027998245 -0.052696972 0.006457790 -0.010071886 -0.001550771 0.002715224 0.009779209 -0.001820480 0.001712730 -0.003882615 -0.001841750 0.003449970 0.001901379 -0.001453257 0.006059525 -0.005884285 0.000556810 0.015991465 0.019375854 0.000028681 -0.033348796 0.009546839 0.003210593 -0.004589922 0.017314612 -0.007634410 -0.006005334 0.002943137 -0.000067062 0.002246745 0.008376604 -0.000700907 -0.003871313 -0.009984995 0.000360437 0.010335529 -0.002457932 -0.001149616 -0.009841266 -0.024248024 0.048622130 0.000784268 -0.001442943 0.004353417 -0.004660456 -0.000181317 0.003222157 0.002783417 -0.005296238 0.001854299 0.002035026 -0.002471577 0.001512123 0.002190223 -0.003000735 -0.001248673 -0.007774872 -0.001760266 -0.000215199 0.000383136 -0.003867392 -0.000609666 0.000581217 -0.003546100 0.001063933 0.001973686 -0.005038620 0.000235496 0.000451409 0.001512309 0.004089907 0.000294373 0.001064762 -0.003617657 0.002939986 -0.005625831 0.000021451 -0.001946017 -0.000298271 -0.003043453 -0.001159896 0.000189402 0.003577090 -0.006122073 -0.003064134 0.003906005 0.052696972 0.010607405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.012918146225 -779.012957628187 -0.000039481962 -779.012956276106 0.000001352082 -779.012957902858 -0.000001626752 -779.012957915921 -0.000000013063 -779.012957931236 -0.000000015315 -779.012957933279 -0.000000002042 -779.012957933310 -0.000000000031 -779.012957933336 -0.000000000026 -779.012957933350 -0.000000000014 -779.012957933 10 7.754676259335e+02 -4.037068175024e+03 1.373763265415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85936 0.94426 0.90029 1.17452 0.97535 1.28178 0.38643 0.16863 0.46652 1.13237 0.85929 0.95322 0.88574 1.03737 1.10648 1.28025 0.22564 0.27607 0.45416 1.13254 0.85920 0.97551 0.86354 1.30221 1.03822 1.03137 0.42836 0.31900 0.29497 1.15973 0.83031 0.88768 0.74023 1.00106 1.05060 0.88714 0.05631 0.11539 0.29285 1.15960 0.83045 0.87377 0.72339 0.94966 1.10215 0.92597 -0.02292 0.22286 0.33427 1.15917 0.83112 0.82648 0.73058 0.95716 1.07709 1.07973 0.12120 0.29029 0.32170 1.17421 0.81407 0.74563 0.37582 0.81352 0.91982 0.88829 -0.04653 -0.01809 0.22733 1.17449 0.81397 0.77482 0.33601 0.85971 0.93784 0.73143 0.03191 -0.03887 0.20344 1.17438 0.81397 0.78101 0.23881 0.86928 0.85557 0.81083 0.05727 0.04558 0.19704 1.17436 0.81431 0.78480 0.26567 0.81683 0.89629 0.81483 0.02761 0.24656 0.19022 1.17417 0.81428 0.72503 0.72616 0.94872 0.85685 0.94052 0.21437 0.15297 0.22033 1.17445 0.81419 0.75195 0.60144 0.90531 0.68684 0.97842 0.08662 0.02479 0.19217 1.17444 0.81419 0.75146 0.59621 0.88430 0.71550 0.97348 0.04995 0.07116 0.19107 1.17421 0.81435 0.72534 0.68702 0.88906 0.89800 0.93450 0.15954 0.17127 0.22632 1.17422 0.81434 0.72572 0.68717 0.85771 0.92576 0.93686 0.11819 0.20192 0.23658 1.17456 0.81429 0.79578 0.37538 0.93104 0.78280 0.78953 0.15336 0.12608 0.12835 0.49755 0.20908 0.50616 0.27601 0.50727 0.24073 0.51305 0.25798 0.51330 0.26048 0.48847 0.18840 0.51382 0.26905 0.51374 0.26776 0.50688 0.27711 0.50884 0.26424 0.50838 0.25862 0.50761 0.28725 0.50830 0.25706 0.50835 0.25810 0.51132 0.32046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N 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 -0.289472 -0.210595 -0.244910 -0.021296 -0.099204 -0.394529 0.105932 0.175252 0.156254 -0.031475 -0.773403 -0.216175 -0.221784 -0.679620 -0.678458 -0.071157 0.293366 0.217832 0.251995 0.228966 0.226220 0.323130 0.217136 0.218507 0.216016 0.226915 0.233005 0.205142 0.234645 0.233544 0.168221 0.00000 -3.63242710e-01 -2.33487133e+00 1.19438285e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9233 -5.9347 3.0358 6.7297 -87.6255 -92.8274 -98.6119 -1.9383 -8.3139 5.7511 5.3961 0.1942 -5.5903 -1.9383 -8.3139 5.7511 -12.9210 -71.0894 24.0769 2.0414 -54.3196 29.2973 10.5446 -23.5042 26.7176 -16.0215 -3109.6930 -2239.5490 -282.2989 156.3979 -83.1584 276.4825 194.1119 -39.0260 187.6452 -1033.2854 -648.8580 -466.6829 122.0914 -56.7805 113.3326 0 -779.0129579 3.378E-9 6.411E-5 4.0118448,0.1444069,-4.1562517,-1.4411096,-6.1812145,4.2757744 C01 [X(C10H15N3O3)] -0.3632427 -2.3348713 1.1943829 @ -0.000067169 0.000059068 -0.000031442 -0.000209856 0.000110685 0.000017359 0.000077078 0.000180100 -0.000176450 0.000009410 -0.000039538 -0.000000144 -0.000041091 -0.000066112 -0.000035814 0.000064804 -0.000030991 0.000146385 0.000096903 0.000091714 -0.000006332 -0.000025462 -0.000108815 -0.000152643 0.000110689 -0.000014401 0.000047336 0.000098484 0.000140886 0.000014933 -0.000083448 0.000056094 0.000090824 0.000034546 -0.000073319 0.000001721 0.000090322 -0.000175340 -0.000004506 -0.000047364 -0.000032775 -0.000000794 0.000042751 0.000040802 -0.000006716 -0.000032483 -0.000121249 0.000055882 0.000051099 -0.000013973 -0.000001344 -0.000040644 -0.000005726 -0.000021036 0.000025100 0.000003776 0.000000260 0.000008399 0.000002115 0.000005204 0.000010023 0.000004899 -0.000005596 -0.000072588 0.000032120 -0.000003665 -0.000018322 0.000017479 0.000001793 -0.000016088 0.000016594 0.000004442 0.000028819 -0.000012884 0.000001288 0.000000506 0.000010033 0.000016192 0.000004582 0.000006230 -0.000013177 -0.000013070 -0.000036705 0.000005916 -0.000014112 -0.000004329 -0.000006501 -0.000010477 -0.000001442 0.000014837 -0.000061339 -0.000034994 0.000041788 210.12529999999992 AuxInfo=1/0/N:14,15,11,12,13,16,8,7,9,10,6,4,5,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:31OOO1N2N2NC3C3C3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s5s7;s2s4s5;s8;s1;s2;s12;s13;s3s6;s11;s11;s11;s12;s12;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000260109 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:14,15,11,12,13,16,8,7,9,10,6,4,5,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:31OOO1N2N2NC3C3C3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s5s7;s2s4s5;s8;s1;s2;s12;s13;s3s6;s11;s11;s11;s12;s12;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17350.inp" -scrdir="/scratch/" chk=000260109-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 000260109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000067 0.029948 0.006539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.8243549279 190 444 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:14,15,11,12,13,16,8,7,9,10,6,4,5,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:31OOO1N2N2NC3C3C3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s5s7;s2s4s5;s8;s1;s2;s12;s13;s3s6;s11;s11;s11;s12;s12;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733099 0.000000 4.722840 6.481859 0.000000 4.144152 2.303860 4.467741 0.000000 2.372899 2.362414 5.220449 2.432941 0.000000 2.709986 5.522962 2.365367 3.767725 3.707198 0.000000 2.388308 4.100495 3.001226 2.430587 2.443969 1.424905 0.000000 3.671545 3.562875 3.252111 1.373436 2.807282 2.534283 1.425896 0.000000 1.385506 3.565099 4.219330 2.760350 1.350557 2.443395 1.425375 2.423180 0.000000 3.587465 1.378745 5.234995 1.355542 1.368420 4.145268 2.723166 2.332821 2.299099 0.000000 4.953802 4.750300 2.986250 2.449007 4.307626 3.073111 2.574612 1.504557 3.834922 3.691363 0.000000 1.493113 4.956903 6.144308 5.036936 2.759592 4.202710 3.754561 4.882381 2.461033 4.127576 6.272546 0.000000 4.928804 1.489489 7.539456 3.668335 2.724737 6.359146 4.994117 4.785318 4.074362 2.452801 6.102147 4.692707 0.000000 2.417516 6.481416 6.785148 6.428588 4.253756 4.839228 4.796833 6.083200 3.717351 5.615203 7.361373 1.524674 6.168665 0.000000 6.454142 2.409165 8.791524 4.703597 4.221193 7.778019 6.380857 5.968903 5.565836 3.704666 7.139175 6.164930 1.525384 7.608401 0.000000 3.904013 6.479939 1.258643 4.547456 4.858940 1.392585 2.523844 3.236057 3.660410 5.136027 3.262529 5.365135 7.415046 5.861518 8.778895 0.000000 5.322071 5.353126 2.281647 3.112153 4.856750 3.213382 2.976124 2.154737 4.290879 4.302358 1.105049 6.683838 6.685736 7.696437 7.716269 2.953371 0.000000 5.068218 5.521474 3.095461 3.261231 4.810048 2.913944 2.815308 2.163955 4.139306 4.389199 1.105944 6.451712 6.807631 7.397909 7.909256 3.088275 1.770546 0.000000 5.767141 4.642015 3.988289 2.495546 4.735495 4.128313 3.449091 2.133975 4.538281 3.840771 1.099924 6.983689 6.087299 8.175593 6.930711 4.357711 1.806140 1.806057 0.000000 2.117175 4.644627 6.312318 5.019631 2.684183 4.669247 4.055472 5.045707 2.716590 3.987275 6.492363 1.104639 4.231120 2.200160 5.647542 5.715488 6.813056 6.843112 7.151773 0.000000 2.119839 4.660020 6.759679 4.990991 2.692042 4.685936 4.063016 5.013831 2.729990 3.985602 6.421949 1.104876 4.279035 2.200857 5.698271 5.972329 6.992354 6.572695 7.012379 1.790163 0.000000 2.364574 5.997921 3.224847 4.474748 3.940287 1.025794 2.076417 3.351175 2.604625 4.635845 3.986511 3.784571 6.658355 4.170334 8.133795 2.061092 4.214926 3.688144 5.005691 4.439129 4.278057 0.000000 4.630591 2.122071 7.785164 3.987654 2.659660 6.298985 4.999988 4.963002 3.948972 2.728661 6.322193 4.244142 1.105804 5.669230 2.199503 7.486873 7.017036 6.874981 6.368218 3.974698 3.610199 6.447585 0.000000 4.615014 2.122399 7.339113 3.988552 2.655283 6.237115 4.950501 4.947322 3.917385 2.722946 6.336004 4.259773 1.105735 5.680059 2.199162 7.226386 6.776893 7.074387 6.466086 3.581051 4.057321 6.511901 1.790729 0.000000 3.390135 6.941971 7.840087 7.199331 4.883874 5.919101 5.775785 6.997358 4.585544 6.248417 8.333826 2.162942 6.398997 1.105099 7.742175 6.949820 8.694562 8.411510 9.097053 2.546593 2.550674 5.267786 5.841756 5.867239 0.000000 2.678313 6.955867 6.878956 6.695707 4.689082 4.768632 4.908610 6.223593 3.999343 6.005626 7.393111 2.180592 6.754188 1.103647 8.210058 5.822993 7.794702 7.266988 8.226859 3.115816 2.549110 3.940167 6.151319 6.408999 1.789385 0.000000 2.669645 6.942394 6.430597 6.711283 4.680492 4.743409 4.894754 6.242207 3.984063 6.002272 7.446624 2.178593 6.722641 1.103362 8.174194 5.549845 7.625979 7.504550 8.338758 2.549166 3.114807 4.105778 6.371529 6.117517 1.789832 1.791515 0.000000 6.910658 3.384937 9.641064 5.686677 4.851625 8.519238 7.160170 6.894795 6.195477 4.578344 8.134605 6.388525 2.166712 7.737196 1.105431 9.564186 8.706321 8.873732 7.981739 5.813017 5.878894 8.785175 2.548626 2.549248 7.712820 8.386958 8.341369 0.000000 6.916826 2.659603 8.754166 4.803063 4.649512 8.027506 6.628158 6.098529 5.944843 3.969442 7.173043 6.740488 2.177014 8.196108 1.103150 8.894181 7.627839 8.049612 6.912821 6.120988 6.419210 8.490899 3.112690 2.546058 8.378379 8.860738 8.645812 1.792428 0.000000 6.927552 2.658036 9.129926 4.800909 4.651923 8.075128 6.664561 6.110094 5.965566 3.972472 7.159384 6.731495 2.177056 8.189668 1.103176 9.106147 7.840201 7.873845 6.819676 6.359904 6.147738 8.441548 2.547519 3.112451 8.361922 8.677416 8.828061 1.792536 1.788081 0.000000 4.366789 7.484191 2.085681 5.593744 5.707731 2.070254 3.429202 4.267403 4.422307 6.120983 4.228178 5.775227 8.347402 5.999810 9.753616 1.114267 3.932077 3.849834 5.313210 6.234024 6.426804 2.254649 8.337179 8.132040 7.096387 5.827048 5.604215 10.497309 9.917034 10.085189 0.000000 C10H15N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:14,15,11,12,13,16,8,7,9,10,6,4,5,3,1,2/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:31OOO1N2N2NC3C3C3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s5s7;s2s4s5;s8;s1;s2;s12;s13;s3s6;s11;s11;s11;s12;s12;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5953832 0.3632181 0.2352788 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= 8001 NPrTT= 40851 LenC2= 7182 LenP2D= 23420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.44D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -778.673578626607 -778.529960601670 0.143618024936 -778.866161339042 -0.336200737372 -778.919408948030 -0.053247608988 -779.006736501080 -0.087327553050 -779.012162752257 -0.005426251177 -779.012860670114 -0.000697917857 -779.013052612170 -0.000191942056 -779.013060283701 -0.000007671531 -779.012959747680 0.000100536021 -779.012959430795 0.000000316885 -779.012960056523 -0.000000625728 -779.012960117996 -0.000000061473 -779.012960132214 -0.000000014219 -779.012960134182 -0.000000001967 -779.012960134285 -0.000000000103 -779.012960134324 -0.000000000039 -779.012960134346 -0.000000000021 -779.012960134 18 7.754675109170e+02 -4.037067765279e+03 1.373762939299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122618. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 3.51D+02 1.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 1.60D+02 2.43D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 4.06D-01 5.49D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 2.08D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.14D-08 2.09D-05. 7 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 3.04D-12 1.65D-07. 1 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 6.47D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.417 3.337 163.019 -0.834 -1.450 87.766 333.872 -0.020 297.268 -6.852 -14.923 152.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.200S 2018-02-20T09:45:02.000+01:00 -18.81768 -18.79767 -18.74797 -14.05172 -14.01538 -13.99891 -10.02205 -10.01602 -10.00612 -9.96878 -9.96560 -9.96243 -9.95487 -9.90684 -9.89196 -9.88148 -1.00393 -0.98909 -0.95648 -0.90112 -0.86728 -0.82665 -0.73641 -0.71202 -0.69130 -0.66257 -0.60834 -0.59621 -0.57345 -0.56387 -0.53235 -0.52372 -0.49808 -0.48180 -0.45656 -0.44686 -0.44615 -0.43297 -0.40379 -0.38208 -0.37289 -0.36803 -0.36343 -0.36057 -0.35791 -0.35100 -0.35024 -0.34345 -0.33483 -0.32559 -0.31958 -0.31101 -0.29244 -0.27810 -0.27338 -0.25523 -0.25304 -0.21390 -0.20907 -0.19726 -0.06219 -0.05819 -0.02531 0.03035 0.05775 0.06230 0.07457 0.08342 0.08866 0.09493 0.10763 0.11767 0.12781 0.13487 0.14331 0.15010 0.15726 0.16023 0.16291 0.16594 0.17007 0.17872 0.17969 0.18807 0.19054 0.19470 0.20474 0.21229 0.22327 0.22659 0.22927 0.25006 0.25538 0.25835 0.26168 0.26607 0.26830 0.27667 0.28256 0.29311 0.29648 0.30508 0.31193 0.32202 0.32275 0.32700 0.33492 0.34714 0.35839 0.36259 0.37955 0.38634 0.40371 0.40707 0.43465 0.43719 0.44176 0.46170 0.47050 0.48486 0.49240 0.50776 0.53984 0.55739 0.56704 0.57809 0.59891 0.61269 0.66860 0.68529 0.71199 0.72432 0.73568 0.76334 0.77545 0.79294 0.79687 0.81626 0.82433 0.83765 0.84774 0.85167 0.87042 0.87446 0.88939 0.90173 0.92940 0.93886 0.96120 0.98519 1.04760 1.05732 1.06146 1.06865 1.07238 1.07361 1.08549 1.09010 1.09620 1.11379 1.11942 1.14631 1.15925 1.18550 1.24834 1.27218 1.28153 1.30524 1.40550 1.43158 1.47133 1.64402 1.74229 1.77799 22.32804 22.40730 22.43858 22.48677 22.50272 22.56924 22.61012 22.62392 22.64776 22.70141 31.47243 31.51918 31.54003 41.51198 41.53005 41.54006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N 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 -0.289460 -0.210572 -0.244881 -0.021175 -0.099013 -0.394525 0.106082 0.175103 0.156069 -0.031672 -0.773316 -0.216173 -0.221802 -0.679502 -0.678415 -0.071195 0.293351 0.217827 0.251976 0.228962 0.226223 0.323121 0.217143 0.218506 0.215979 0.226880 0.232970 0.205127 0.234631 0.233533 0.168217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C C C C C C -0.289460 -0.210572 -0.244881 -0.021175 -0.099013 -0.071404 0.106082 0.175103 0.156069 -0.031672 -0.010161 0.239011 0.213847 -0.003672 -0.005122 0.097022 0.00000 4.95484875e-01 2.47793492e+00 -7.90205758e-01 2.00416716e+02 3.33667796e+00 1.63018846e+02 -8.33690647e-01 -1.45007497e+00 8.77664199e+01 -7.0743 -0.0011 -0.0009 -0.0009 4.3979 6.4719 41.0213 45.1969 65.5100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0207 45.1436 65.4940 74.5931 87.6558 96.9540 117.3235 128.5179 151.6759 191.0933 205.3671 225.9637 234.5889 246.4941 252.8111 294.5321 302.7315 313.2353 323.1556 406.1144 426.3346 488.0194 543.0194 574.9143 607.6148 631.7619 652.1051 689.9191 736.7086 764.7396 801.3952 806.6161 819.2471 839.9548 860.0512 949.1958 956.3505 994.2306 1019.8610 1045.8211 1049.3949 1078.4850 1100.0097 1111.6562 1116.3256 1135.1635 1136.7598 1230.1285 1246.5807 1251.6579 1282.2737 1320.6066 1322.7789 1343.9378 1373.9675 1386.3770 1396.2814 1398.5999 1405.7637 1416.5025 1445.6461 1460.0149 1460.2886 1463.5585 1465.3330 1472.8790 1475.2115 1487.4626 1489.0066 1526.5868 1559.0152 1643.1679 2935.8100 2987.8214 2996.1366 2996.4701 3000.9541 3011.1019 3059.2232 3066.9551 3070.3377 3093.5513 3094.2245 3107.1810 3109.4108 3127.1557 3492.7950 4.2188 3.1266 3.0777 2.0528 3.3632 2.6447 3.4668 2.9196 1.3160 3.4765 2.7070 2.2744 2.6741 1.7418 1.7463 3.5395 3.3403 4.0314 3.1651 5.7440 4.5220 5.1954 6.5169 4.2881 4.2437 1.3673 5.6189 8.9747 7.9517 9.0764 1.0958 1.0953 5.6688 3.5509 4.1727 2.5809 1.8279 2.5526 2.3193 2.6245 2.0102 2.6378 4.5792 2.2305 2.4904 1.4533 1.4524 3.2814 1.1389 1.1365 5.8634 2.1045 3.1016 2.3378 1.2625 1.5592 1.3374 1.2975 1.6325 2.7765 1.1736 1.1620 1.0420 1.0563 1.8896 1.0832 1.0989 1.0818 1.0853 4.3775 6.4958 5.1393 1.0864 1.0376 1.0368 1.0393 1.0531 1.0580 1.1070 1.0961 1.1065 1.0986 1.0985 1.1029 1.1019 1.0996 1.0764 0.0042 0.0038 0.0078 0.0067 0.0152 0.0146 0.0281 0.0284 0.0178 0.0748 0.0673 0.0684 0.0867 0.0624 0.0658 0.1809 0.1804 0.2330 0.1947 0.5582 0.4843 0.7290 1.1322 0.8351 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