Gaussian 09 GINC-KIMIK2074 CBGUSER 000256709 EM64L-G09RevD.01 23-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 178.12649999999996 0 1 AuxInfo=1/0/N:9,12,14,6,5,8,11,13,7,10,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:29O1N2N2NCCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s7;s6;s3s4s8;s2s3;s11;s1s4;s13;s5;s5;s6;s6;s8;s9;s9;s9;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7162.inp" -scrdir="/scratch/" chk=000256709.chk nprocshared=4 mem=3GB #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 000256709 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 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 9 9 9 11 12 12 12 13 14 14 14 13 7 11 10 11 10 13 23 6 7 15 16 9 17 18 8 10 19 20 21 22 12 24 25 26 14 27 28 29 1.202 1.3647 1.3735 1.369 1.3699 1.4152 1.4365 1.0229 1.537 1.5029 1.1141 1.109 1.5255 1.1077 1.1095 1.4054 1.4149 1.0823 1.0968 1.0958 1.0965 1.4894 1.1015 1.1018 1.1036 1.5057 1.0973 1.1037 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 10 13 6 6 6 7 7 15 5 5 5 9 9 17 2 2 5 7 7 10 6 6 6 20 20 21 3 3 4 2 2 3 11 11 11 24 24 25 1 1 4 13 13 13 27 27 28 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 11 13 23 23 7 15 16 15 16 16 9 17 18 17 18 18 5 8 8 10 19 19 20 21 22 21 22 22 4 8 8 3 12 12 24 25 26 25 26 26 4 14 14 27 28 29 28 29 29 117.84 117.2812 126.4164 115.2704 118.3128 111.0808 109.5365 110.516 110.1659 109.7995 105.6015 111.4116 110.0901 109.3657 109.9841 109.8835 105.9583 116.9284 121.4391 121.6322 117.5099 120.4525 122.0315 111.6435 111.8803 111.0579 107.3943 107.2119 107.4093 119.1121 121.6364 119.2289 124.2817 118.1456 117.5708 110.8991 111.1323 111.7589 106.9235 107.8419 108.0864 123.4398 124.6514 111.8787 112.6972 109.5421 112.6141 106.6915 108.2356 106.7228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 11 11 10 10 13 13 23 23 10 10 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 2 2 5 5 7 7 19 19 2 2 2 3 3 3 1 1 1 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 7 7 11 11 10 10 11 11 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 5 8 3 12 4 8 2 12 3 8 3 8 1 14 1 14 9 17 18 9 17 18 9 17 18 2 8 2 8 2 8 20 21 22 20 21 22 20 21 22 10 19 10 19 3 4 3 4 24 25 26 24 25 26 27 28 29 27 28 29 -179.7714 0.0088 0.2352 179.7154 179.5743 1.3169 -0.8914 179.6257 16.2973 -165.4028 -163.9297 14.3703 12.1807 -169.7356 -167.5862 10.4976 -178.8537 -56.5572 59.4742 59.2207 -178.4829 -62.4515 -56.7226 65.5739 -178.3948 -109.1119 71.1084 12.4465 -167.3333 128.3416 -51.4382 -59.8737 60.5203 -179.4718 177.7687 -61.8372 58.1706 61.4974 -178.1085 -58.1006 0.4095 179.5278 -179.8206 -0.7024 -1.1007 -179.3562 179.7959 1.5404 -67.1558 51.6373 172.4772 112.3596 -128.8473 -8.0074 114.096 -4.512 -123.1068 -63.9601 177.4318 58.837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5932 LenP2D= 19588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.97D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00076 0.00158 0.00286 0.00424 0.00701 0.00928 0.01344 0.01824 0.01943 0.02008 0.02085 0.02137 0.02629 0.03374 0.03601 0.03630 0.04245 0.04802 0.05351 0.05534 0.05562 0.07063 0.07422 0.07506 0.07544 0.07796 0.08816 0.12191 0.12750 0.15272 0.15600 0.15755 0.16000 0.16016 0.16028 0.16035 0.16064 0.16161 0.16294 0.16325 0.19800 0.21951 0.22551 0.23573 0.23704 0.24891 0.25010 0.25110 0.25263 0.26084 0.27616 0.29868 0.30956 0.32103 0.32448 0.32551 0.32751 0.32885 0.32939 0.33293 0.33363 0.33487 0.33554 0.33570 0.33878 0.34088 0.34136 0.34226 0.34738 0.36020 0.38333 0.41106 0.43226 0.43903 0.44296 0.47486 0.48669 0.49176 0.51489 0.87563 RFO step: Lambda=-5.76270387D-08. 1 2 3 0.00212061 0.00000354 0.00000000 0.00000292 0.00000108 0.00000108 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 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 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 2.36735 2.59956 2.58620 2.57274 2.59080 2.66793 2.68116 1.93255 2.93758 2.85936 2.09176 2.09143 2.91525 2.09407 2.08981 2.66595 2.69140 2.07003 2.09039 2.09120 2.08839 2.84964 2.08775 2.08765 2.07771 2.89673 2.08837 2.07962 2.08995 2.04506 2.03517 2.27233 1.99874 2.01183 1.95593 1.89006 1.91549 1.89390 1.92456 1.88197 1.95667 1.90796 1.88768 1.91857 1.92550 1.86493 2.03335 2.11211 2.13749 2.05305 2.10435 2.12578 1.93627 1.94280 1.93943 1.88005 1.88152 1.88115 2.08838 2.12707 2.06757 2.19382 2.04829 2.04106 1.92541 1.92362 1.91962 1.86435 1.91550 1.91461 2.18125 2.13864 1.96313 1.98340 1.89570 1.90798 1.90450 1.88855 1.88120 3.12329 0.00415 0.00631 3.14103 3.13260 0.01051 -0.01358 3.13486 0.17841 -2.98202 -2.99031 0.13244 0.06637 -3.05622 -3.04793 0.11267 3.08229 -1.06889 0.95557 0.99384 3.12585 -1.13288 -1.05642 1.07558 3.10004 -1.22243 1.89635 0.86378 -2.30063 2.92143 -0.24298 -1.05201 1.04134 3.13821 3.10522 -1.08461 1.01226 1.05294 -3.13689 -1.04003 -0.00647 3.13132 -3.12424 0.01355 -0.00120 -3.12351 -3.13894 0.02193 -1.03451 1.02010 3.13325 2.10083 -2.12775 -0.01460 2.64170 0.51851 -1.52986 -0.51837 -2.64156 1.59327 0.00010 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00011 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00017 0.00000 0.00019 -0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00004 0.00000 -0.00001 0.00002 0.00003 -0.00006 -0.00018 -0.00003 -0.00010 0.00009 0.00006 0.00017 -0.00004 -0.00006 -0.00003 0.00004 0.00005 0.00004 0.00006 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00015 0.00016 -0.00011 0.00020 -0.00017 0.00013 -0.00005 -0.00001 -0.00043 -0.00027 -0.00024 -0.00015 0.00006 -0.00027 0.00051 0.00042 -0.00216 -0.00184 -0.00192 -0.00160 -0.00075 -0.00161 -0.00099 -0.00185 0.00039 0.00037 0.00037 0.00041 0.00039 0.00039 0.00028 0.00026 0.00026 -0.00168 -0.00184 -0.00177 -0.00193 -0.00147 -0.00163 0.00020 0.00018 0.00017 0.00027 0.00025 0.00024 0.00017 0.00016 0.00015 0.00046 0.00040 0.00063 0.00057 -0.00018 -0.00052 -0.00012 -0.00045 0.00067 0.00065 0.00064 0.00075 0.00073 0.00073 0.00537 0.00513 0.00511 0.00621 0.00597 0.00595 0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00005 0.00009 -0.00002 0.00012 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00005 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00005 -0.00001 -0.00006 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00010 -0.00004 -0.00004 -0.00003 -0.00004 0.00006 -0.00004 -0.00006 -0.00011 0.00002 0.00013 0.00007 0.00005 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00006 0.00005 0.00004 -0.00008 0.00005 -0.00013 -0.00003 0.00022 -0.00023 0.00011 0.00007 0.00018 0.00024 0.00001 -0.00003 0.00001 0.00016 -0.00021 -0.00017 0.00092 0.00077 0.00085 0.00070 0.00007 -0.00037 0.00014 -0.00030 0.00000 -0.00004 -0.00006 0.00001 -0.00004 -0.00005 -0.00001 -0.00006 -0.00007 0.00007 0.00002 0.00006 0.00000 0.00008 0.00003 0.00007 0.00005 0.00005 0.00016 0.00014 0.00014 -0.00001 -0.00003 -0.00003 -0.00027 -0.00019 -0.00021 -0.00013 0.00006 0.00022 -0.00002 0.00013 -0.00086 -0.00085 -0.00078 -0.00090 -0.00089 -0.00081 -0.00154 -0.00114 -0.00133 -0.00110 -0.00071 -0.00090 0.00017 -0.00005 0.00005 -0.00001 -0.00005 0.00007 -0.00009 -0.00002 0.00031 -0.00004 -0.00006 -0.00001 -0.00009 -0.00001 -0.00002 0.00009 -0.00006 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00008 -0.00009 -0.00001 0.00000 0.00006 0.00003 -0.00008 -0.00008 -0.00008 -0.00014 0.00006 0.00002 0.00023 -0.00008 -0.00012 -0.00014 0.00006 0.00018 0.00010 0.00011 -0.00001 -0.00011 -0.00001 -0.00002 0.00003 0.00007 -0.00007 0.00004 -0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00005 0.00001 -0.00003 0.00002 -0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00004 -0.00023 0.00022 -0.00024 0.00018 0.00005 -0.00010 0.00005 0.00007 -0.00024 -0.00003 -0.00023 -0.00018 0.00007 -0.00011 0.00030 0.00026 -0.00124 -0.00107 -0.00108 -0.00090 -0.00068 -0.00199 -0.00085 -0.00216 0.00039 0.00033 0.00031 0.00042 0.00035 0.00034 0.00027 0.00020 0.00019 -0.00160 -0.00182 -0.00171 -0.00192 -0.00139 -0.00160 0.00026 0.00023 0.00022 0.00043 0.00040 0.00039 0.00016 0.00013 0.00012 0.00019 0.00021 0.00042 0.00044 -0.00012 -0.00030 -0.00014 -0.00032 -0.00020 -0.00020 -0.00013 -0.00015 -0.00015 -0.00009 0.00384 0.00399 0.00378 0.00511 0.00526 0.00506 2.36752 2.59951 2.58625 2.57273 2.59075 2.66800 2.68107 1.93253 2.93789 2.85932 2.09170 2.09142 2.91516 2.09405 2.08979 2.66604 2.69133 2.07005 2.09041 2.09123 2.08841 2.84965 2.08776 2.08765 2.07771 2.89675 2.08839 2.07970 2.08986 2.04506 2.03517 2.27239 1.99877 2.01175 1.95585 1.88998 1.91535 1.89395 1.92459 1.88219 1.95659 1.90784 1.88754 1.91863 1.92567 1.86503 2.03346 2.11210 2.13739 2.05304 2.10433 2.12581 1.93634 1.94273 1.93946 1.88002 1.88149 1.88116 2.08841 2.12710 2.06753 2.19383 2.04826 2.04107 1.92535 1.92365 1.91961 1.86437 1.91549 1.91466 2.18129 2.13841 1.96334 1.98316 1.89588 1.90803 1.90440 1.88860 1.88126 3.12304 0.00412 0.00607 3.14084 3.13267 0.01040 -0.01327 3.13511 0.17717 -2.98309 -2.99139 0.13154 0.06569 -3.05820 -3.04878 0.11051 3.08269 -1.06856 0.95588 0.99426 3.12620 -1.13255 -1.05615 1.07579 3.10023 -1.22403 1.89453 0.86207 -2.30255 2.92005 -0.24458 -1.05175 1.04157 3.13843 3.10565 -1.08421 1.01265 1.05310 -3.13676 -1.03991 -0.00628 3.13153 -3.12382 0.01399 -0.00132 -3.12381 -3.13908 0.02161 -1.03470 1.01990 3.13312 2.10067 -2.12790 -0.01469 2.64553 0.52250 -1.52607 -0.51326 -2.63629 1.59832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.009253 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047426e-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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 9 9 9 11 12 12 12 13 14 14 14 13 7 11 10 11 10 13 23 6 7 15 16 9 17 18 8 10 19 20 21 22 12 24 25 26 14 27 28 29 1.2527 1.3756 1.3686 1.3614 1.371 1.4118 1.4188 1.0227 1.5545 1.5131 1.1069 1.1067 1.5427 1.1081 1.1059 1.4108 1.4242 1.0954 1.1062 1.1066 1.1051 1.508 1.1048 1.1047 1.0995 1.5329 1.1051 1.1005 1.106 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 10 10 10 13 6 6 6 7 7 15 5 5 5 9 9 17 2 2 5 7 7 10 6 6 6 20 20 21 3 3 4 2 2 3 11 11 11 24 24 25 1 1 4 13 13 13 27 27 28 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 11 13 23 23 7 15 16 15 16 16 9 17 18 17 18 18 5 8 8 10 19 19 20 21 22 21 22 22 4 8 8 3 12 12 24 25 26 25 26 26 4 14 14 27 28 29 28 29 29 117.1736 116.6069 130.1948 114.5194 115.2696 112.0667 108.2924 109.7493 108.5123 110.2694 107.8288 112.1087 109.3182 108.156 109.9261 110.3228 106.8524 116.5024 121.015 122.4694 117.631 120.5703 121.7983 110.9401 111.3141 111.1209 107.7188 107.8031 107.7818 119.6553 121.8722 118.4633 125.6968 117.3583 116.9439 110.3181 110.2156 109.9863 106.8194 109.7502 109.6991 124.9766 122.5353 112.4788 113.6402 108.6154 109.3191 109.1197 108.2057 107.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 11 11 10 10 13 13 23 23 10 10 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 2 2 5 5 7 7 19 19 2 2 2 3 3 3 1 1 1 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 7 7 11 11 10 10 11 11 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 5 8 3 12 4 8 2 12 3 8 3 8 1 14 1 14 9 17 18 9 17 18 9 17 18 2 8 2 8 2 8 20 21 22 20 21 22 20 21 22 10 19 10 19 3 4 3 4 24 25 26 24 25 26 27 28 29 27 28 178.9511 0.238 0.3613 179.9676 179.485 0.6024 -0.778 179.6142 10.2221 -170.8573 -171.3323 7.5883 3.8028 -175.1083 -174.6333 6.4556 176.6025 -61.2426 54.7501 56.9429 179.0978 -64.9095 -60.5284 61.6265 177.6192 -70.0398 108.6529 49.4909 -131.8163 167.3858 -13.9215 -60.276 59.6643 179.8059 177.9162 -62.1435 57.9981 60.329 -179.7307 -59.5891 -0.3709 179.4114 -179.0059 0.7764 -0.0686 -178.964 -179.8481 1.2565 -59.2729 58.4475 179.5222 120.3685 -121.9112 -0.8365 151.3582 29.7082 -87.6542 -29.7002 -151.3501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:9,12,14,6,5,8,11,13,7,10,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:29O1N2N2NCCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s7;s6;s3s4s8;s2s3;s11;s1s4;s13;s5;s5;s6;s6;s8;s9;s9;s9;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182692 0.000000 2.829037 2.425418 0.000000 2.326288 4.187370 2.400442 0.000000 6.685456 2.445167 4.285426 4.980250 0.000000 7.120951 3.439334 5.061074 5.474917 1.537020 0.000000 5.244567 1.364708 2.783436 3.707849 1.502897 2.506563 0.000000 4.311874 2.416309 2.430686 2.441308 2.539599 3.190204 1.405444 0.000000 8.625391 4.733981 6.536686 6.884022 2.530151 1.525532 3.860913 4.580227 0.000000 2.950889 2.772296 1.369043 1.415155 3.811865 4.461200 2.411265 1.414884 5.917292 0.000000 4.114182 1.373505 1.369873 3.637718 3.707292 4.598512 2.345139 2.739251 5.993201 2.338814 0.000000 4.725726 2.456590 2.446134 4.846410 4.899603 5.781301 3.703122 4.228651 7.096022 3.695278 1.489409 0.000000 1.202045 5.174634 2.953161 1.436523 6.304548 6.751447 4.947340 3.791858 8.201866 2.545570 4.316269 5.219885 0.000000 2.402169 6.533261 4.388931 2.437815 7.394949 7.798392 6.145070 4.858438 9.170546 3.799159 5.751775 6.673691 1.505744 0.000000 7.369178 2.522708 4.758845 5.838495 1.114051 2.179166 2.157361 3.442837 2.770710 4.562031 3.890665 4.818220 7.102843 8.271680 0.000000 7.079773 3.221365 4.789964 5.136376 1.108965 2.187918 2.148860 2.793850 2.764120 4.133435 4.381150 5.627811 6.536571 7.466033 1.770720 0.000000 6.676372 3.870421 4.984654 4.927694 2.181528 1.107696 2.735493 2.896567 2.170084 4.146503 4.821858 6.135726 6.198679 7.118291 3.100416 2.566277 0.000000 7.010161 3.316728 4.972087 5.676875 2.173599 1.109547 2.748010 3.540816 2.170187 4.592493 4.392836 5.412554 6.817933 7.982539 2.523572 3.099780 1.770284 0.000000 4.844740 3.391934 3.415733 2.698819 2.764041 3.144588 2.165284 1.082283 4.368882 2.190341 3.821462 5.310861 4.113781 4.910987 3.822440 2.718455 2.565225 3.728192 0.000000 9.196833 4.819052 6.895236 7.554938 2.797941 2.182759 4.196119 5.164718 1.096790 6.458063 6.152232 7.087661 8.858206 9.914998 2.581202 3.114613 3.094131 2.537127 5.123714 0.000000 8.950130 5.217900 6.908234 7.014748 2.806156 2.184929 4.191138 4.750861 1.095778 6.153565 6.468452 7.656409 8.396282 9.239139 3.147342 2.586151 2.542815 3.096027 4.356525 1.766988 0.000000 9.094664 5.534170 7.206578 7.426439 3.489456 2.175202 4.674210 5.264931 1.096462 6.550509 6.724950 7.814553 8.688330 9.620045 3.776060 3.780387 2.507641 2.506583 4.979441 1.765470 1.766894 0.000000 3.202984 4.712502 3.279120 1.022944 5.024410 5.451312 3.964456 2.575430 6.747661 2.070031 4.397369 5.704500 2.122244 2.540300 5.981000 4.993692 4.778650 5.821166 2.411039 7.508693 6.738324 7.267531 0.000000 5.491179 2.821392 3.133137 5.468149 5.144054 6.225044 4.087232 4.732348 7.427377 4.309719 2.145290 1.101550 5.901245 7.285219 4.901462 5.755373 6.681846 5.962936 5.793511 7.311820 7.910668 8.242107 6.261883 0.000000 5.411803 2.720623 3.232638 5.583511 5.032524 5.722487 4.022829 4.740546 6.967781 4.380343 2.148370 1.101781 5.972442 7.463851 4.825129 5.904334 6.178935 5.170300 5.799578 6.866515 7.656634 7.604254 6.429633 1.770287 0.000000 4.185625 3.385643 2.544382 4.814393 5.815237 6.632633 4.499360 4.750152 8.015275 3.908610 2.157495 1.103557 4.876440 6.300020 5.842010 6.510476 6.861486 6.244805 5.813641 8.081071 8.569289 8.688245 5.764765 1.782179 1.785133 0.000000 3.105786 6.927673 4.973899 2.773208 7.493272 7.707872 6.368696 5.013314 9.016317 4.168267 6.297030 7.338683 2.178662 1.097347 8.453371 7.536990 6.907024 7.923102 4.862660 9.847122 9.055725 9.365214 2.581885 8.013850 8.047957 7.046878 0.000000 2.560166 7.302920 5.017354 3.382115 8.359998 8.756036 7.049969 5.821946 10.161885 4.654226 6.383743 7.126397 2.144143 1.103741 9.197317 8.488568 8.094430 8.859938 5.955284 10.886408 10.278735 10.590473 3.621098 7.752737 7.905601 6.596380 1.765833 0.000000 3.149585 6.734293 4.684027 2.733835 7.495780 8.050811 6.298099 5.010866 9.363459 4.046630 6.009871 6.956489 2.178214 1.098083 8.357151 7.422037 7.403178 8.357695 5.003330 10.090896 9.321206 9.895482 2.628486 7.424597 7.841489 6.638170 1.778790 1.766781 0.000000 1.0635303 0.3478070 0.2742632 -9.99365 -9.96920 -9.95297 -9.91695 -9.90686 -9.89878 -9.89857 -9.88240 -9.88015 -0.98891 -0.91077 -0.86409 -0.80371 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74796 -14.04318 -13.99404 -13.98993 -10.01509 -9.99365 -9.96920 -9.95297 -9.91695 -9.90686 -9.89878 -9.89857 -9.88240 -9.88015 -0.98891 -0.91077 -0.86409 -0.80371 -0.74313 -0.71255 -0.68626 -0.65507 -0.63950 -0.58780 -0.56412 -0.54242 -0.51916 -0.48607 -0.46500 -0.43771 -0.42609 -0.41913 -0.41152 -0.39710 -0.39511 -0.37398 -0.36861 -0.36140 -0.35671 -0.35103 -0.33497 -0.33437 -0.32786 -0.30886 -0.30823 -0.28750 -0.28600 -0.24931 -0.24089 -0.21888 -0.21688 -0.18225 -0.06616 -0.05781 -0.01426 0.04074 0.07417 0.08574 0.08778 0.10117 0.11576 0.12030 0.12147 0.12726 0.13553 0.14849 0.15971 0.16088 0.16506 0.17302 0.17873 0.18097 0.18521 0.19329 0.19970 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13246 0.85920 0.97915 0.82819 1.30425 1.09762 1.00533 0.39508 0.23366 0.30684 1.15976 0.83028 0.88876 0.74499 1.06057 1.01453 0.85723 0.13121 0.06951 0.28366 1.15975 0.83027 0.89027 0.73912 1.12850 0.93951 0.86405 0.21434 -0.04976 0.28726 1.15919 0.83108 0.82475 0.75149 0.98060 0.98600 1.14268 0.14388 0.18590 0.44555 1.17425 0.81414 0.72367 0.67148 0.87147 0.92874 0.88657 0.11573 0.17378 0.12271 1.17429 0.81429 0.72761 0.59747 0.87711 0.90500 0.87650 0.08404 0.17800 0.13655 1.17447 0.81393 0.77601 0.34230 0.94049 0.87784 0.72850 -0.08045 -0.02474 0.19947 1.17424 0.81406 0.74319 0.52453 0.90527 0.93700 0.82468 0.05031 0.25121 0.26839 1.17422 0.81435 0.72641 0.67490 0.87900 0.91912 0.92298 0.14095 0.21957 0.22383 1.17441 0.81413 0.77680 0.24665 0.88828 0.87550 0.78307 0.05294 -0.05275 0.18912 1.17451 0.81412 0.78687 0.34242 0.85032 0.93311 0.73533 0.19658 -0.02578 0.21070 1.17416 0.81429 0.72701 0.70535 0.95144 0.87041 0.92968 0.23242 0.15078 0.21065 1.17453 0.81415 0.79658 0.22041 0.85119 0.87598 0.76755 0.09817 0.05939 0.12074 1.17415 0.81428 0.72557 0.71689 0.91607 0.90813 0.93273 0.21624 0.19734 0.21806 0.50617 0.25725 0.51081 0.29035 0.51615 0.27736 0.51233 0.26177 0.51796 0.24521 0.51399 0.26576 0.51498 0.27340 0.51465 0.26062 0.49648 0.19197 0.50655 0.25666 0.50623 0.25517 0.50550 0.23637 0.50784 0.25185 0.50372 0.23040 0.50738 0.24830 -0.9921 -4.9701 -1.5500 5.2999 -84.1276 -74.1098 -85.8170 -7.9530 -5.5188 0.5773 -2.7761 7.2417 -4.4655 -7.9530 -5.5188 0.5773 26.8261 12.6590 -13.3212 30.6908 -44.1798 -20.2397 3.2005 3.5712 -4.6912 -4.9861 -3789.2866 -1203.9084 -216.8884 -149.9614 -103.6946 -29.6154 37.8431 -56.2338 32.9560 -839.4561 -696.8040 -243.2849 -1.7857 -15.2726 -8.2393 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 0 178.12649999999996 AuxInfo=1/0/N:9,12,14,6,5,8,11,13,7,10,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:29O1N2N2NCCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s7;s6;s3s4s8;s2s3;s11;s1s4;s13;s5;s5;s6;s6;s8;s9;s9;s9;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331836 0.000000 2.923393 2.437655 0.000000 2.370689 4.192955 2.397650 0.000000 6.858493 2.457542 4.310675 4.999698 0.000000 7.572211 3.119208 5.078145 5.890862 1.554501 0.000000 5.398516 1.375630 2.798944 3.711423 1.513108 2.544267 0.000000 4.438071 2.425391 2.435076 2.436849 2.563531 3.568882 1.410759 0.000000 9.074247 4.502137 6.574469 7.280552 2.569332 1.542682 3.914043 4.910111 0.000000 3.049343 2.781336 1.361434 1.411808 3.841608 4.733942 2.425352 1.424225 6.175407 0.000000 4.234973 1.368557 1.370990 3.628468 3.711161 4.357134 2.341976 2.727562 5.808467 2.324868 0.000000 4.831659 2.458393 2.455020 4.852606 4.913431 5.368556 3.715424 4.235525 6.741294 3.695722 1.507964 0.000000 1.252748 5.232175 3.009517 1.418809 6.347121 7.161135 4.984263 3.802538 8.597769 2.567442 4.375056 5.302311 0.000000 2.446360 6.599097 4.491273 2.454758 7.397856 8.257796 6.161543 4.843966 9.612435 3.836204 5.845933 6.817775 1.532884 0.000000 7.472381 2.661034 4.764451 5.701693 1.106910 2.172983 2.139700 3.325477 2.769758 4.484276 3.973622 4.979610 7.023138 8.108678 0.000000 7.109704 3.374892 4.839191 5.011123 1.106738 2.191809 2.162095 2.671856 2.821057 4.082405 4.496121 5.816638 6.418306 7.275454 1.788933 0.000000 7.240794 3.518067 5.045675 5.566783 2.187270 1.108133 2.801207 3.456534 2.184731 4.563078 4.551788 5.652185 6.789852 7.813705 3.089025 2.531915 0.000000 7.525849 2.781676 4.904413 6.130224 2.170436 1.105878 2.731028 3.926700 2.188119 4.859703 3.970792 4.726677 7.295391 8.528440 2.513760 3.089230 1.778050 0.000000 4.962559 3.415836 3.428750 2.692322 2.800153 3.789551 2.182224 1.095413 4.935644 2.207372 3.822947 5.330904 4.099158 4.837405 3.650406 2.460313 3.542895 4.405446 0.000000 9.555987 4.629632 6.891145 7.795780 2.834080 2.196201 4.218522 5.369283 1.106189 6.610308 5.988330 6.792183 9.121416 10.184865 2.579561 3.193659 3.109064 2.544457 5.489004 0.000000 9.328696 5.104278 6.988668 7.351630 2.835133 2.201252 4.256727 5.025275 1.106618 6.387859 6.387263 7.468249 8.714830 9.584282 3.129476 2.636417 2.557112 3.114592 4.809698 1.787002 0.000000 9.673870 5.195222 7.236221 7.994220 3.533661 2.197689 4.733763 5.707449 1.105131 6.899935 6.441521 7.266579 9.256767 10.290819 3.788485 3.831879 2.526955 2.541929 5.752549 1.786759 1.786864 0.000000 3.228317 4.700845 3.277371 1.022660 5.011519 5.950087 3.938873 2.539496 7.224115 2.058493 4.379849 5.710514 2.073070 2.493783 5.762902 4.797305 5.575537 6.365042 2.355654 7.783994 7.140552 7.969999 0.000000 5.620159 2.759869 3.187721 5.525989 5.090025 5.668260 4.054189 4.734633 6.908775 4.340921 2.156728 1.104788 6.037124 7.508898 4.913648 6.011042 6.138544 5.015736 5.809214 6.783176 7.651516 7.497452 6.327483 0.000000 5.495975 2.752616 3.195727 5.535972 5.073443 5.204783 4.048936 4.731577 6.531156 4.342825 2.155393 1.104738 6.000631 7.531607 5.172029 6.064347 5.461110 4.396568 5.803576 6.606306 7.364578 6.902660 6.372703 1.774069 0.000000 4.245208 3.371994 2.512145 4.782824 5.813494 6.308925 4.489518 4.725581 7.733775 3.870606 2.148528 1.099475 4.933650 6.433751 5.952945 6.639142 6.480105 5.711435 5.800293 7.840798 8.419236 8.250642 5.735367 1.802869 1.802262 0.000000 3.322414 6.766471 4.920022 2.603982 7.198765 8.024560 6.117944 4.727693 9.290855 3.999260 6.210310 7.342900 2.220269 1.105119 7.981807 6.931992 7.506700 8.423839 4.479804 9.927286 9.150561 9.960347 2.222050 8.042343 8.004244 7.094848 0.000000 2.613948 7.357408 5.140718 3.330881 8.284494 9.035050 7.012869 5.732095 10.423079 4.648528 6.504237 7.342432 2.153553 1.100490 9.029204 8.211143 8.523484 9.246678 5.770646 11.037168 10.430789 11.034996 3.476505 8.102750 7.991937 6.841084 1.796959 0.000000 2.955049 6.977914 4.877945 2.971385 7.791376 8.804563 6.562859 5.273999 10.128326 4.281299 6.211514 7.136222 2.166698 1.105956 8.394082 7.637429 8.466932 9.088276 5.267644 10.615656 10.076380 10.884589 2.962332 7.698787 7.961711 6.725051 1.791127 1.782614 0.000000 1.2074472 0.3205822 0.2631727 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5902 LenP2D= 19467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.81D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -628.371063709766 -628.329247148174 0.041816561592 -628.611772178827 -0.282525030653 -628.581240061864 0.030532116963 -628.695198503943 -0.113958442079 -628.728921115168 -0.033722611225 -628.729426237118 -0.000505121950 -628.729559925693 -0.000133688575 -628.729570926109 -0.000011000416 -628.729562106236 0.000008819873 -628.729561926158 0.000000180078 -628.729562299595 -0.000000373437 -628.729562343749 -0.000000044154 -628.729562357660 -0.000000013910 -628.729562358848 -0.000000001188 -628.729562358908 -0.000000000060 -628.729562358910 -0.000000000002 -628.729562359 17 6.260887560059e+02 -3.176664838355e+03 1.065864259050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.90312977e-01 -1.95538672e+00 -6.09826885e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.019283671 0.062610117 0.036900750 0.000265803 0.010954280 0.002190134 0.001749835 -0.000905313 -0.000513384 -0.001393587 0.007811976 -0.000957442 -0.004670978 0.004014346 -0.007052292 0.000099741 -0.000965153 0.005084129 -0.001081956 0.005772283 -0.007056499 0.002505037 0.003242866 0.001963832 -0.004536689 -0.002385898 0.003796670 0.003075246 0.002131342 0.000798528 0.000099244 -0.017670638 0.000419613 0.005442298 0.012404247 0.002907222 -0.028121683 -0.056380433 -0.032737332 0.018506707 -0.005818232 -0.001197936 0.006206582 -0.002119966 0.003270145 0.000142730 -0.003161346 0.002013578 0.000171937 -0.000514570 -0.000413093 0.000341492 -0.000113525 -0.001767899 -0.000802701 -0.008949010 -0.000700170 -0.002912943 0.005119464 -0.001496093 0.000664539 -0.004373665 -0.005480394 -0.002479944 -0.002876267 0.004903930 0.002487520 0.000231944 0.000316728 -0.002074254 0.000717964 -0.002502411 -0.002913622 -0.000503611 0.000181213 -0.001032268 -0.004085960 -0.000972585 -0.003977599 -0.004660607 0.002099261 -0.002411252 0.001514556 0.000863936 -0.002632909 -0.001041194 -0.004862141 0.062610117 0.011962455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.736988141723 -628.737258298748 -0.000270157025 -628.737253930740 0.000004368008 -628.737259236347 -0.000005305607 -628.737259739745 -0.000000503398 -628.737259998981 -0.000000259236 -628.737259974173 0.000000024808 -628.737260036689 -0.000000062516 -628.737260040672 -0.000000003983 -628.737260040999 -0.000000000327 -628.737260041041 -0.000000000042 -628.737260041048 -0.000000000007 -628.737260041 12 6.257183406724e+02 -3.162048896540e+03 1.058728361711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744499 -14.053487 -13.998742 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0.513619 0.520414 0.525040 0.534380 0.557156 0.578464 0.593965 0.617236 0.634010 0.659448 0.672871 0.675666 0.699498 0.758480 0.773393 0.787499 0.805910 0.823306 0.837056 0.867144 0.880614 0.896287 0.911039 0.932950 0.954891 0.989430 0.994488 1.018897 1.040164 1.058945 1.066892 1.073108 1.074910 1.096106 1.103513 1.122452 1.141218 1.160221 1.182966 1.208741 1.232014 1.288365 1.318119 1.363155 1.412241 1.448791 1.503228 1.651982 22.372039 22.399842 22.462625 22.501337 22.559261 22.596822 22.641573 22.643719 22.668092 22.709789 31.467062 31.534428 31.562326 41.533693 29.117030 22.044522 22.044664 22.044987 15.959158 15.956659 15.956568 15.955464 15.952927 15.955057 15.956208 15.958957 15.957701 15.954934 2.460998 1.894810 2.052675 2.065263 1.645300 1.457958 1.510869 1.518469 1.492282 1.649090 1.580408 1.588668 1.447242 1.485646 1.595291 1.355207 1.383902 1.115015 1.058124 1.115918 1.183538 1.178043 1.148730 1.206424 1.337112 2.079034 1.166214 1.160916 1.301617 1.453449 1.243212 1.178229 1.447122 1.459192 1.942732 1.749277 2.169814 2.166543 1.886002 1.631999 2.126958 1.247181 2.005395 1.159358 1.062482 1.262151 1.117820 1.046075 1.449949 1.442446 1.197081 1.152511 1.119891 0.993459 1.398229 1.354820 1.119896 1.198528 1.370863 1.284486 1.213065 1.170658 1.670786 1.643164 1.689795 1.280087 1.437430 1.301038 1.314150 1.245142 1.431172 1.353030 1.328597 1.279663 1.465470 1.859996 1.729160 1.629505 1.513248 1.772717 1.817791 1.449660 2.009756 2.129524 2.521118 1.709767 1.816807 2.391377 2.298214 2.633870 2.022400 2.102202 1.953766 3.038240 2.063971 2.664433 2.152719 2.348697 2.515541 3.319345 2.426853 2.052670 2.114078 2.096164 2.209352 2.162055 2.169950 2.504212 2.466008 2.465124 2.731849 2.750300 2.793250 2.924309 2.767758 2.690586 2.977307 2.939664 2.941330 2.960131 2.945108 2.765223 2.538771 2.623685 2.642327 2.594652 2.590181 2.656835 2.684388 2.603069 2.663728 2.689164 2.706133 2.525372 2.573969 2.574852 2.816275 3.805308 3.054257 3.873773 4.080396 5.079664 57.407094 57.406456 57.409445 57.410516 57.407598 57.386547 57.386837 57.389843 57.382009 57.388660 80.073066 80.072527 80.069437 105.847088 6.257183406724D+02 PT3914.200S 2018-02-23T20:02:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.141771 -0.040492 -0.003308 -0.451118 -0.482542 -0.370874 0.252201 -0.492888 -0.695330 0.251850 -0.018181 -0.766185 0.221308 -0.819474 0.236586 0.198834 0.206486 0.225895 0.236830 0.220244 0.211615 0.224728 0.311548 0.236790 0.238599 0.258135 0.240319 0.265883 0.244313 0.00000 -9.99936 -9.97283 -9.95897 -9.92436 -9.91209 -9.90366 -9.89683 -9.88522 -9.88200 -0.96052 -0.91448 -0.87009 -0.80986 -0.74293 -0.70949 -0.68390 -0.65491 -0.63923 -0.59545 -0.56495 -0.54067 -0.52405 -0.48695 -0.46578 -0.43340 -0.42710 -0.41696 -0.40731 -0.39849 -0.39389 -0.37211 -0.36721 -0.35976 -0.35724 -0.35078 -0.34127 -0.33207 -0.32610 -0.30837 -0.30312 -0.28972 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31.56233 41.53369 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74450 -14.05349 -13.99874 -13.99528 -10.01764 -9.99936 -9.97283 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13255 0.85914 0.98112 0.85260 1.29327 1.07957 0.99615 0.40667 0.24502 0.33563 1.15976 0.83026 0.88739 0.75785 1.07654 0.99266 0.85996 0.16464 0.03181 0.27639 1.15976 0.83025 0.89201 0.73875 1.10699 0.95631 0.86884 0.17717 -0.02091 0.28185 1.15918 0.83107 0.82789 0.74018 0.97644 0.99528 1.14059 0.11891 0.18669 0.44874 1.17427 0.81413 0.72496 0.67438 0.86693 0.92053 0.89043 0.09462 0.17809 0.14416 1.17431 0.81430 0.72660 0.60693 0.85467 0.93054 0.86262 0.06023 0.20074 0.12843 1.17449 0.81394 0.77628 0.34685 0.93861 0.86870 0.72663 -0.06485 -0.05742 0.19032 1.17428 0.81406 0.74252 0.54736 0.90278 0.92644 0.82148 0.07131 0.24723 0.27406 1.17426 0.81437 0.72547 0.68316 0.87231 0.91108 0.91793 0.14347 0.21571 0.22722 1.17441 0.81413 0.77824 0.24084 0.87700 0.88424 0.78696 0.04279 -0.03595 0.18414 1.17451 0.81411 0.78665 0.34834 0.84905 0.92990 0.73601 0.20881 -0.02421 0.20542 1.17418 0.81429 0.72724 0.70885 0.95440 0.86115 0.92583 0.23069 0.15092 0.20719 1.17460 0.81419 0.79556 0.24645 0.84148 0.87468 0.74452 0.10820 0.04714 0.14218 1.17420 0.81431 0.72621 0.72023 0.91258 0.88506 0.93862 0.20154 0.16870 0.24715 0.50837 0.27059 0.51400 0.28915 0.51392 0.28366 0.51162 0.25293 0.51257 0.25726 0.51042 0.27550 0.51118 0.28097 0.51085 0.26619 0.49726 0.19318 0.50540 0.25944 0.50534 0.25925 0.50700 0.23483 0.50963 0.27637 0.50440 0.22968 0.50290 0.24155 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 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 -0.181724 -0.037260 0.008988 -0.424973 -0.482495 -0.359375 0.286464 -0.521517 -0.684978 0.253183 -0.028574 -0.754733 0.210988 -0.788600 0.221037 0.196859 0.202418 0.235450 0.230175 0.214085 0.207850 0.222965 0.309567 0.235153 0.235403 0.258176 0.214003 0.265921 0.255544 0.00000 -5.20623403e-01 -1.99232161e+00 -5.97924525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3233 -5.0640 -1.5198 5.4502 -86.6344 -74.6343 -84.9967 -10.6331 -5.4255 1.1933 -4.5460 7.4542 -2.9082 -10.6331 -5.4255 1.1933 10.2064 16.9039 -8.8313 22.4127 -48.4038 -21.5937 3.4623 7.8082 -5.3059 -2.9098 -4196.3839 -1078.7958 -202.0609 -148.8373 -69.2665 6.1872 -12.9155 -3.8098 -27.9443 -879.0285 -729.3524 -223.9948 -20.5073 -1.2989 1.2197 0 -628.73726 6.13E-9 3.015E-5 -3.3798231,5.5420114,-2.1621883,-7.9054749,-4.0337075,0.8872044 C01 [X(C10H15N3O1)] -0.5206234 -1.9923216 -0.5979245 @ 0.000031051 0.000071671 0.000070313 -0.000004087 -0.000015234 0.000005494 -0.000012806 -0.000000116 -0.000006253 -0.000014064 -0.000021783 0.000032193 0.000040237 -0.000006807 -0.000068750 -0.000083912 -0.000003727 0.000084053 -0.000032165 0.000044660 -0.000013694 0.000036847 -0.000013798 0.000004221 0.000030844 0.000011707 0.000004990 -0.000025855 0.000019679 0.000008740 0.000028243 -0.000011563 -0.000007498 0.000000990 0.000005176 0.000008876 -0.000036312 -0.000072028 -0.000154464 0.000042968 0.000026404 -0.000000833 0.000002064 0.000005248 0.000017253 0.000002268 -0.000003739 0.000015873 0.000005795 -0.000000700 -0.000009684 0.000016481 0.000001354 -0.000014753 -0.000004078 -0.000008615 0.000001718 -0.000010149 0.000001470 -0.000004118 0.000002830 -0.000006793 0.000000239 -0.000006587 0.000006416 0.000008667 0.000013593 0.000003699 0.000002521 0.000005027 0.000000496 -0.000015155 -0.000005407 0.000001996 -0.000011806 0.000003252 -0.000002414 -0.000008746 -0.000017371 -0.000008934 0.000013257 0.000005436 -0.000019928 0.000019946 -0.000015134 -0.000003797 0.000017400 178.12649999999996 AuxInfo=1/0/N:9,12,14,6,5,8,11,13,7,10,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:29O1N2N2NCCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s7;s6;s3s4s8;s2s3;s11;s1s4;s13;s5;s5;s6;s6;s8;s9;s9;s9;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000256709 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:9,12,14,6,5,8,11,13,7,10,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:29O1N2N2NCCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s7;s6;s3s4s8;s2s3;s11;s1s4;s13;s5;s5;s6;s6;s8;s9;s9;s9;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8322.inp" -scrdir="/scratch/" chk=000256709-Freq.chk nprocshared=4 mem=3GB #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 000256709 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 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 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 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 (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| 0.000167 0.000038 0.158128 0.032183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.307355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.8649483241 170 396 170 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 178.12649999999996 AuxInfo=1/0/N:9,12,14,6,5,8,11,13,7,10,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:29O1N2N2NCCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s7;s6;s3s4s8;s2s3;s11;s1s4;s13;s5;s5;s6;s6;s8;s9;s9;s9;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331836 0.000000 2.923393 2.437654 0.000000 2.370690 4.192954 2.397650 0.000000 6.858492 2.457542 4.310674 4.999697 0.000000 7.572211 3.119209 5.078145 5.890862 1.554502 0.000000 5.398515 1.375629 2.798943 3.711422 1.513108 2.544268 0.000000 4.438071 2.425391 2.435076 2.436848 2.563530 3.568883 1.410759 0.000000 9.074247 4.502138 6.574469 7.280552 2.569332 1.542682 3.914043 4.910112 0.000000 3.049342 2.781336 1.361434 1.411807 3.841607 4.733942 2.425352 1.424225 6.175407 0.000000 4.234973 1.368557 1.370989 3.628468 3.711161 4.357134 2.341975 2.727561 5.808467 2.324868 0.000000 4.831659 2.458393 2.455019 4.852606 4.913430 5.368556 3.715423 4.235525 6.741293 3.695722 1.507964 0.000000 1.252748 5.232175 3.009517 1.418809 6.347120 7.161135 4.984262 3.802538 8.597769 2.567441 4.375055 5.302311 0.000000 2.446360 6.599096 4.491273 2.454758 7.397855 8.257796 6.161543 4.843966 9.612435 3.836203 5.845933 6.817775 1.532884 0.000000 7.472381 2.661035 4.764451 5.701693 1.106910 2.172983 2.139701 3.325477 2.769758 4.484276 3.973622 4.979610 7.023138 8.108677 0.000000 7.109704 3.374892 4.839191 5.011123 1.106739 2.191809 2.162096 2.671856 2.821058 4.082405 4.496121 5.816638 6.418305 7.275453 1.788933 0.000000 7.240794 3.518067 5.045675 5.566782 2.187270 1.108133 2.801208 3.456534 2.184731 4.563079 4.551788 5.652185 6.789852 7.813705 3.089025 2.531915 0.000000 7.525849 2.781676 4.904413 6.130223 2.170436 1.105877 2.731028 3.926700 2.188118 4.859703 3.970792 4.726677 7.295390 8.528440 2.513760 3.089231 1.778050 0.000000 4.962559 3.415837 3.428750 2.692321 2.800153 3.789552 2.182224 1.095413 4.935644 2.207372 3.822947 5.330904 4.099158 4.837405 3.650407 2.460313 3.542895 4.405446 0.000000 9.555987 4.629632 6.891145 7.795780 2.834080 2.196201 4.218522 5.369283 1.106189 6.610308 5.988330 6.792183 9.121415 10.184864 2.579560 3.193659 3.109064 2.544456 5.489004 0.000000 9.328696 5.104279 6.988668 7.351629 2.835134 2.201252 4.256728 5.025275 1.106618 6.387859 6.387263 7.468249 8.714830 9.584282 3.129476 2.636418 2.557112 3.114592 4.809698 1.787001 0.000000 9.673870 5.195222 7.236220 7.994220 3.533661 2.197689 4.733763 5.707449 1.105130 6.899936 6.441521 7.266578 9.256767 10.290818 3.788485 3.831880 2.526955 2.541929 5.752549 1.786759 1.786864 0.000000 3.228317 4.700845 3.277372 1.022660 5.011519 5.950087 3.938873 2.539496 7.224115 2.058493 4.379849 5.710515 2.073070 2.493783 5.762902 4.797304 5.575537 6.365042 2.355653 7.783993 7.140552 7.969999 0.000000 5.620159 2.759869 3.187721 5.525989 5.090025 5.668261 4.054189 4.734633 6.908775 4.340921 2.156729 1.104789 6.037124 7.508898 4.913649 6.011042 6.138544 5.015737 5.809214 6.783176 7.651516 7.497453 6.327483 0.000000 5.495975 2.752616 3.195727 5.535972 5.073443 5.204784 4.048936 4.731577 6.531157 4.342825 2.155394 1.104738 6.000631 7.531606 5.172029 6.064347 5.461110 4.396569 5.803577 6.606306 7.364578 6.902661 6.372703 1.774070 0.000000 4.245208 3.371994 2.512145 4.782824 5.813494 6.308926 4.489518 4.725582 7.733775 3.870607 2.148529 1.099476 4.933650 6.433751 5.952946 6.639143 6.480105 5.711436 5.800293 7.840798 8.419237 8.250642 5.735368 1.802869 1.802262 0.000000 3.322414 6.766472 4.920023 2.603983 7.198765 8.024560 6.117945 4.727694 9.290856 3.999260 6.210311 7.342900 2.220270 1.105119 7.981807 6.931992 7.506701 8.423840 4.479804 9.927286 9.150561 9.960347 2.222051 8.042343 8.004245 7.094849 0.000000 2.613948 7.357408 5.140718 3.330882 8.284494 9.035050 7.012869 5.732095 10.423079 4.648528 6.504237 7.342432 2.153554 1.100490 9.029204 8.211143 8.523484 9.246678 5.770645 11.037167 10.430790 11.034996 3.476506 8.102750 7.991938 6.841085 1.796959 0.000000 2.955049 6.977914 4.877945 2.971385 7.791376 8.804563 6.562859 5.273999 10.128326 4.281299 6.211514 7.136222 2.166698 1.105955 8.394082 7.637429 8.466932 9.088276 5.267644 10.615656 10.076381 10.884590 2.962332 7.698788 7.961711 6.725051 1.791127 1.782614 0.000000 C10H15N3O 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 0 178.12649999999996 AuxInfo=1/0/N:9,12,14,6,5,8,11,13,7,10,2,3,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1/rA:29O1N2N2NCCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s7;s6;s3s4s8;s2s3;s11;s1s4;s13;s5;s5;s6;s6;s8;s9;s9;s9;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2074472 0.3205822 0.2631727 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= 6555 NPrTT= 33235 LenC2= 5902 LenP2D= 19467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.81D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -628.377557064726 -628.274618418579 0.102938646147 -628.603294649764 -0.328676231185 -628.609032985156 -0.005738335392 -628.672526364024 -0.063493378868 -628.736435654776 -0.063909290752 -628.737051382718 -0.000615727942 -628.737195648322 -0.000144265605 -628.737241696174 -0.000046047851 -628.737246376670 -0.000004680497 -628.737263999707 -0.000017623037 -628.737264190251 -0.000000190544 -628.737264225576 -0.000000035324 -628.737264308763 -0.000000083188 -628.737264323960 -0.000000015196 -628.737264324687 -0.000000000727 -628.737264324723 -0.000000000037 -628.737264324741 -0.000000000018 -628.737264325 18 6.257183205526e+02 -3.162048884993e+03 1.058728351791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148985. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 3.22D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 1.33D+02 2.04D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 2.65D-01 4.57D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 7.38D-05 8.22D-04. 49 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 6.78D-09 7.69D-06. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 7.70D-13 7.27D-08. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 2.82D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.667 -4.696 143.133 5.840 6.209 83.072 308.686 -2.509 271.806 22.731 20.977 136.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1158.100S 2018-02-23T20:07:45.000+01:00 -18.74450 -14.05349 -13.99874 -13.99528 -10.01764 -9.99936 -9.97283 -9.95897 -9.92437 -9.91209 -9.90367 -9.89683 -9.88522 -9.88200 -0.96052 -0.91448 -0.87009 -0.80986 -0.74294 -0.70949 -0.68390 -0.65491 -0.63923 -0.59545 -0.56495 -0.54067 -0.52405 -0.48695 -0.46578 -0.43340 -0.42711 -0.41696 -0.40731 -0.39849 -0.39389 -0.37211 -0.36721 -0.35976 -0.35724 -0.35078 -0.34127 -0.33207 -0.32610 -0.30837 -0.30311 -0.28972 -0.28313 -0.25273 -0.24296 -0.22350 -0.21491 -0.18632 -0.07474 -0.06002 -0.01809 0.03469 0.07258 0.08096 0.08998 0.09910 0.11572 0.11750 0.12091 0.12327 0.13658 0.14807 0.15053 0.15788 0.16289 0.16781 0.17351 0.17829 0.18780 0.19347 0.19521 0.20175 0.21001 0.21590 0.22128 0.23853 0.23876 0.24557 0.25270 0.25637 0.26602 0.27184 0.27568 0.28652 0.29047 0.29982 0.30212 0.31090 0.31859 0.33723 0.33814 0.35133 0.36189 0.36871 0.38172 0.38872 0.39799 0.40202 0.40978 0.42261 0.44945 0.45471 0.48668 0.49997 0.51360 0.52043 0.52504 0.53439 0.55716 0.57847 0.59396 0.61723 0.63401 0.65945 0.67288 0.67565 0.69945 0.75848 0.77338 0.78750 0.80590 0.82330 0.83706 0.86714 0.88061 0.89628 0.91103 0.93295 0.95488 0.98942 0.99449 1.01889 1.04016 1.05894 1.06689 1.07310 1.07490 1.09610 1.10351 1.12245 1.14122 1.16022 1.18297 1.20872 1.23201 1.28835 1.31810 1.36316 1.41224 1.44880 1.50324 1.65197 22.37204 22.39984 22.46263 22.50134 22.55926 22.59682 22.64157 22.64371 22.66809 22.70979 31.46706 31.53443 31.56233 41.53369 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 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 -0.181698 -0.037260 0.009045 -0.424933 -0.482510 -0.359386 0.286453 -0.521497 -0.684963 0.253152 -0.028649 -0.754724 0.210913 -0.788600 0.221049 0.196865 0.202426 0.235457 0.230198 0.214083 0.207845 0.222960 0.309567 0.235153 0.235401 0.258176 0.214006 0.265927 0.255545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C C C C C C -0.181698 -0.037260 0.009045 -0.115366 -0.064596 0.078498 0.286453 -0.291299 -0.040075 0.253152 -0.028649 -0.025995 0.210913 -0.053123 0.00000 -4.81305395e-01 -2.03376845e+00 -4.79508783e-01 1.92666805e+02 -4.69592342e+00 1.43132955e+02 5.84019984e+00 6.20904762e+00 8.30716305e+01 -11.9812 -5.8150 -0.0006 -0.0002 0.0004 7.5638 11.1781 17.9964 35.0467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.6552 17.1583 34.8186 39.7916 71.3034 81.9054 102.2201 118.6453 171.3815 230.1997 235.3361 247.3650 253.3493 280.6210 312.4963 347.2237 458.3959 522.4787 552.2999 570.4279 581.1574 622.3172 636.3219 687.4137 719.4191 746.5238 774.8443 857.2138 865.7208 879.6573 900.0596 927.9707 952.7258 973.3334 1008.5909 1032.8303 1051.3686 1052.8216 1062.8337 1089.5770 1096.3929 1175.3765 1198.9041 1224.3887 1250.0955 1275.5609 1283.5427 1328.8689 1341.8507 1367.1539 1381.2513 1387.4115 1390.1309 1409.7992 1441.0648 1454.5649 1459.3228 1460.2305 1465.1865 1471.0592 1475.7974 1478.0717 1485.6565 1549.8757 1556.9845 1664.6019 2973.6260 2983.6373 2988.8433 2991.6379 2997.7565 3034.8243 3055.1867 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