Gaussian 09 GINC-KIMIK2030 CBGUSER 000017561 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,5,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12964.inp" -scrdir="/scratch/" chk=000017561.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017561 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 6 7 4 6 8 7 9 6 7 20 21 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.2218 1.2217 1.4167 1.4026 1.4277 1.4028 1.4277 1.5023 1.5022 1.0927 1.0927 1.395 1.395 1.3969 1.3969 1.3947 1.0836 1.3947 1.0836 1.3948 1.0846 1.3949 1.0847 1.3948 1.0862 1.3948 1.0861 1.3949 1.0862 1.3949 1.0862 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 6 3 3 7 6 6 6 7 7 20 1 1 3 2 2 4 3 3 10 4 4 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 8 8 7 9 9 7 20 21 20 21 21 3 5 5 4 5 5 10 12 12 11 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 110.3987 124.3512 122.3724 110.3856 124.3516 122.3805 106.2785 109.8887 109.6546 109.6588 109.8937 111.3386 130.3766 123.3169 106.0921 130.3718 123.3208 106.0937 120.0017 120.0161 119.9822 120.1316 120.1484 119.7199 120.011 123.0975 116.8201 120.1422 122.9694 116.8185 120.004 123.1247 116.6624 120.1318 123.008 116.6548 119.9984 120.053 119.9454 120.0051 120.0503 119.9417 119.9995 120.0432 119.9474 120.004 120.0367 119.9494 120.0049 119.9992 119.9958 119.997 120.0058 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 8 8 4 4 8 8 4 4 6 6 3 3 9 9 3 3 7 7 7 7 20 20 21 21 6 6 20 20 21 21 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 9 7 9 1 5 1 5 10 12 10 12 2 5 2 5 11 13 11 13 1 3 1 3 1 3 2 4 2 4 2 4 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 31 -9.4126 151.6728 151.6861 -47.2285 -178.0896 7.2048 20.3712 -154.3345 171.073 -8.9527 -29.9963 149.9781 -178.047 7.239 20.4284 -154.2857 171.0925 -8.9462 -29.9955 149.9657 -177.8509 -2.6762 -59.2738 115.9008 63.4171 -121.4082 -177.9129 -2.7312 63.3588 -121.4594 -59.3382 115.8435 179.9775 -3.1969 0.0032 176.8288 -179.9758 -5.4067 -0.0014 174.5676 179.9828 -3.1561 0.0214 176.8825 -179.9738 -5.3593 -0.0125 174.6021 -0.0044 179.3506 -177.0247 2.3303 -0.0235 179.3561 -177.0729 2.3067 0.001 178.859 -174.9105 3.9476 0.0057 178.8615 -174.942 3.9138 0.004 -179.8883 -179.3517 0.756 0.0167 -179.8794 -179.3636 0.7403 -0.0023 179.89 -178.8614 1.0309 -0.0078 179.8883 -178.8646 1.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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= 9591 NPrTT= 49890 LenC2= 8776 LenP2D= 29225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.59D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.00881 0.01124 0.01325 0.01550 0.01737 0.01784 0.01896 0.02000 0.02126 0.02137 0.02143 0.02149 0.02152 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02174 0.02194 0.02832 0.04923 0.06951 0.09006 0.10791 0.14795 0.15957 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16065 0.21689 0.21867 0.21999 0.22000 0.22137 0.22780 0.23487 0.23586 0.23896 0.24052 0.24611 0.24934 0.24995 0.31396 0.31561 0.34465 0.34502 0.34935 0.35226 0.35253 0.35259 0.35262 0.35275 0.35330 0.35435 0.35503 0.35564 0.37442 0.41110 0.41327 0.42033 0.42201 0.42248 0.42278 0.42337 0.43833 0.45673 0.46311 0.46348 0.46408 0.46483 0.46496 0.46526 0.49165 0.52808 0.91175 0.94618 RFO step: Lambda=-1.89808103D-06. 1 2 3 0.00221195 0.00000715 0.00000000 0.00000343 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.37101 2.37103 2.73813 2.68233 2.72274 2.68230 2.72276 2.88049 2.88051 2.08573 2.08573 2.67805 2.67795 2.67807 2.67796 2.66735 2.06369 2.66735 2.06367 2.66558 2.06636 2.66560 2.06637 2.67200 2.06966 2.67200 2.06966 2.67235 2.06983 2.67235 2.06983 2.06955 2.06955 1.92463 2.09997 2.17083 1.92465 2.10008 2.17087 1.84783 1.91795 1.95798 1.95801 1.91792 1.86585 2.18180 2.23611 1.86381 2.18184 2.23607 1.86380 2.07039 2.10787 2.10468 2.07032 2.10796 2.10466 2.08160 2.09280 2.10860 2.08162 2.09280 2.10857 2.08386 2.09972 2.09960 2.08385 2.09968 2.09965 2.10568 2.08084 2.09664 2.10567 2.08087 2.09663 2.10414 2.08273 2.09630 2.10415 2.08271 2.09630 2.08630 2.09868 2.09820 2.08630 2.09870 2.09818 -0.01079 2.71185 2.71145 -0.84910 3.09553 0.00829 0.39386 -2.69337 2.74743 -0.41778 -0.87529 2.24268 3.09561 0.00834 0.39351 -2.69377 2.74704 -0.41808 -0.87523 2.24283 -3.08812 -0.00311 -0.97005 2.11495 1.10310 -2.09508 -3.08822 -0.00318 1.10294 -2.09520 -0.97021 2.11483 3.11049 -0.01005 -0.00753 -3.12807 -3.12291 0.01733 -0.00541 3.13484 3.11045 -0.01014 -0.00766 -3.12825 -3.12285 0.01730 -0.00525 3.13490 0.01508 -3.13337 3.13543 -0.01302 0.01510 -3.13336 3.13550 -0.01297 0.01100 -3.13715 -3.12924 0.00580 0.01094 -3.13721 -3.12922 0.00582 -0.00961 3.13125 3.13890 -0.00343 -0.00955 3.13126 3.13898 -0.00340 -0.00359 3.13873 -3.13858 0.00375 -0.00364 3.13875 -3.13862 0.00376 0.00024 0.00023 0.00016 -0.00022 -0.00029 -0.00022 -0.00031 0.00009 0.00008 -0.00002 -0.00002 -0.00007 0.00002 -0.00009 0.00002 -0.00005 0.00003 -0.00005 0.00004 -0.00006 0.00002 -0.00006 0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00006 -0.00006 0.00005 0.00004 -0.00010 0.00011 -0.00001 -0.00011 0.00011 -0.00001 0.00008 -0.00007 -0.00001 0.00007 -0.00007 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00004 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00014 -0.00003 -0.00003 0.00008 0.00003 0.00011 -0.00010 -0.00002 -0.00006 -0.00009 0.00007 0.00004 0.00003 0.00011 -0.00010 -0.00002 -0.00006 -0.00009 0.00008 0.00004 0.00005 -0.00004 0.00000 -0.00010 0.00004 -0.00005 0.00005 -0.00004 0.00004 -0.00005 0.00000 -0.00009 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00003 0.00005 -0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00030 0.00020 -0.00002 -0.00030 0.00022 0.00002 0.00010 -0.00006 -0.00006 0.00010 -0.00009 -0.00005 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 0.00012 -0.00015 0.00004 0.00013 -0.00016 0.00004 -0.00005 -0.00003 0.00007 -0.00005 -0.00002 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00002 0.00002 -0.00006 0.00004 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00078 -0.00096 -0.00098 -0.00116 -0.00087 0.00060 -0.00052 0.00096 -0.00022 -0.00003 -0.00052 -0.00033 -0.00087 0.00061 -0.00053 0.00095 -0.00025 -0.00005 -0.00055 -0.00034 0.00131 -0.00023 0.00130 -0.00023 0.00122 -0.00032 0.00131 -0.00023 0.00122 -0.00033 0.00130 -0.00024 0.00003 0.00021 -0.00016 0.00002 -0.00007 0.00010 0.00012 0.00029 0.00003 0.00021 -0.00017 0.00001 -0.00008 0.00008 0.00013 0.00029 0.00009 0.00008 -0.00010 -0.00010 0.00009 0.00008 -0.00009 -0.00010 -0.00001 0.00005 -0.00018 -0.00012 -0.00002 0.00004 -0.00018 -0.00012 0.00002 -0.00007 0.00002 -0.00006 0.00002 -0.00007 0.00003 -0.00006 -0.00006 0.00002 -0.00012 -0.00003 -0.00006 0.00003 -0.00012 -0.00003 0.00018 0.00017 0.00027 -0.00063 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2.67206 2.06972 2.67233 2.06988 2.67233 2.06988 2.06955 2.06955 1.92483 2.10116 2.17213 1.92487 2.10125 2.17214 1.84792 1.91823 1.95739 1.95738 1.91821 1.86637 2.18152 2.23652 1.86353 2.18155 2.23650 1.86352 2.07061 2.10755 2.10475 2.07051 2.10765 2.10475 2.08149 2.09287 2.10863 2.08151 2.09287 2.10861 2.08391 2.09965 2.09962 2.08389 2.09962 2.09968 2.10582 2.08071 2.09664 2.10581 2.08073 2.09663 2.10409 2.08262 2.09646 2.10410 2.08260 2.09647 2.08619 2.09875 2.09825 2.08620 2.09877 2.09822 -0.01515 2.71382 2.71350 -0.84072 3.09625 0.01165 0.38792 -2.69669 2.74278 -0.42373 -0.87287 2.24380 3.09627 0.01170 0.38757 -2.69701 2.74257 -0.42400 -0.87269 2.24392 -3.08661 -0.00438 -0.96909 2.11314 1.10453 -2.09643 -3.08666 -0.00446 1.10446 -2.09652 -0.96913 2.11307 3.10978 -0.01072 -0.00693 -3.12743 -3.12266 0.01789 -0.00647 3.13407 3.10969 -0.01081 -0.00696 -3.12746 -3.12258 0.01798 -0.00646 3.13411 0.01524 -3.13280 3.13554 -0.01250 0.01525 -3.13280 3.13556 -0.01249 0.01180 -3.13623 -3.12875 0.00640 0.01181 -3.13624 -3.12876 0.00638 -0.01004 3.13104 3.13806 -0.00405 -0.01003 3.13106 3.13809 -0.00402 -0.00365 3.13846 -3.13875 0.00336 -0.00367 3.13843 -3.13876 0.00335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000067 0.008988 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.072031e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 6 7 4 6 8 7 9 6 7 20 21 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.2547 1.2547 1.449 1.4194 1.4408 1.4194 1.4408 1.5243 1.5243 1.1037 1.1037 1.4172 1.4171 1.4172 1.4171 1.4115 1.0921 1.4115 1.092 1.4106 1.0935 1.4106 1.0935 1.414 1.0952 1.414 1.0952 1.4141 1.0953 1.4141 1.0953 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 6 3 3 7 6 6 6 7 7 20 1 1 3 2 2 4 3 3 10 4 4 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 8 8 7 9 9 7 20 21 20 21 21 3 5 5 4 5 5 10 12 12 11 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 110.273 120.3196 124.3792 110.2745 120.3257 124.3815 105.8728 109.8903 112.1839 112.1857 109.8886 106.9053 125.0077 128.1194 106.7885 125.0101 128.1175 106.7881 118.6248 120.772 120.5892 118.6207 120.7771 120.5882 119.2666 119.9085 120.8137 119.2682 119.9085 120.8121 119.3965 120.3053 120.2982 119.3957 120.303 120.3012 120.6467 119.2234 120.1288 120.6458 119.2248 120.1282 120.5581 119.3316 120.1093 120.5592 119.3305 120.1092 119.5363 120.2455 120.2182 119.5363 120.2469 120.2168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 8 8 4 4 8 8 4 4 6 6 3 3 9 9 3 3 7 7 7 7 20 20 21 21 6 6 20 20 21 21 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 9 7 9 1 5 1 5 10 12 10 12 2 5 2 5 11 13 11 13 1 3 1 3 1 3 2 4 2 4 2 4 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 -0.6181 155.3775 155.3548 -48.6497 177.361 0.4753 22.5668 -154.319 157.4164 -23.9369 -50.1507 128.496 177.3655 0.4777 22.5463 -154.3414 157.3941 -23.9541 -50.147 128.5049 -176.936 -0.1784 -55.5797 121.1779 63.2031 -120.0393 -176.9421 -0.1823 63.1939 -120.0462 -55.5888 121.171 178.2178 -0.576 -0.4314 -179.2253 -178.9298 0.9929 -0.3097 179.6129 178.2157 -0.581 -0.4388 -179.2355 -178.9263 0.9914 -0.301 179.6167 0.8641 -179.5286 179.6467 -0.746 0.8653 -179.5285 179.6507 -0.743 0.6305 -179.7453 -179.2922 0.332 0.6267 -179.7489 -179.2911 0.3334 -0.5507 179.4072 179.8456 -0.1965 -0.5469 179.4078 179.8504 -0.1949 -0.2059 179.8362 -179.8272 0.2149 -0.2083 179.837 -179.8298 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,5,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702365 0.000000 2.383406 3.510406 0.000000 3.510669 2.383316 1.416651 0.000000 2.401243 2.401118 2.322121 2.322217 0.000000 1.221824 3.576956 1.402633 2.315048 1.502252 0.000000 3.577083 1.221653 2.314961 1.402751 1.502227 2.403871 0.000000 2.994855 4.779178 1.427713 2.515511 3.653650 2.479953 3.632650 0.000000 4.779404 2.995066 2.515502 1.427697 3.653587 3.632640 2.480137 3.171706 0.000000 2.875930 5.934787 2.444638 3.764651 4.379112 2.942245 4.732496 1.395024 4.467437 0.000000 5.938246 2.879505 3.767585 2.447880 4.382689 4.735817 2.946074 4.469857 1.396944 5.811606 0.000000 4.331776 5.159788 2.444829 2.931068 4.602374 3.689872 4.188057 1.395040 3.113748 2.416050 4.210149 0.000000 5.163603 4.334185 2.934756 2.448032 4.605492 4.191604 3.692874 3.116941 1.396881 4.211299 2.416102 2.942902 0.000000 4.167096 7.167956 3.721624 4.927204 5.729889 4.315659 5.994629 2.416142 5.430362 1.394742 6.731395 2.789772 4.969710 0.000000 7.171573 4.171001 4.930486 3.725127 5.733457 5.998082 4.319533 5.433281 2.419386 6.732187 1.394723 4.969901 2.789829 7.503320 0.000000 5.278044 6.540791 3.721757 4.323914 5.902291 4.856257 5.574881 2.416125 4.384834 2.789664 5.409532 1.394805 3.952730 2.415982 5.973134 0.000000 6.544752 5.281175 4.327735 3.725329 5.905611 5.578555 4.859719 4.388431 2.419383 5.411594 2.789680 3.954396 1.394930 5.974065 2.415954 4.694887 0.000000 5.211279 7.426945 4.217555 5.151599 6.376625 5.107604 6.346392 2.789842 5.396593 2.415778 6.561703 2.415938 4.862366 1.394780 7.174826 1.394886 5.662864 0.000000 7.430910 5.215065 5.155399 4.221402 6.380232 6.350141 5.111511 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2.895558 4.914651 2.178134 4.716491 1.092056 6.088519 3.448348 4.394065 2.182687 6.990842 3.922664 5.586033 3.447653 6.785814 5.021155 4.833556 0.000000 6.142455 2.525623 4.063830 2.670893 4.388951 4.914444 2.895470 4.716028 2.178135 6.088216 1.092045 4.393064 3.448344 6.990273 2.182661 5.584866 3.922632 6.784884 3.447622 4.833247 5.021153 6.598282 0.000000 4.696403 4.546879 2.722015 2.629681 4.473809 3.905115 3.790627 2.183514 2.727652 3.452417 3.253573 1.093473 3.315253 3.921825 4.156562 2.177537 4.195243 3.444158 4.562354 4.843829 5.456799 4.350885 3.489588 0.000000 4.547561 4.696467 2.630095 2.722096 4.474205 3.791199 3.905267 2.728332 2.183500 3.254680 3.452411 3.315596 1.093477 4.157578 3.921855 4.195658 2.177582 4.563057 3.444199 5.457215 4.844177 3.490895 4.350871 3.591056 0.000000 4.734449 8.168953 4.623510 5.880804 6.640022 5.145110 6.974037 3.430685 6.228686 2.168251 7.454931 3.923588 5.710543 1.095218 8.129975 3.438327 6.572210 2.180234 7.745555 7.132938 7.239666 2.505703 8.037379 5.017015 4.900897 0.000000 8.168957 4.734389 5.880819 4.623493 6.639995 6.974054 5.145042 6.228507 3.430714 7.455025 2.168264 5.709778 3.923612 8.129803 1.095216 6.571223 3.438318 7.744902 2.180221 7.239453 7.133084 8.037840 2.505694 4.899764 5.017043 9.131192 0.000000 6.173085 7.043276 4.649524 4.992618 6.694948 5.772975 6.229300 3.431900 4.887555 3.925972 5.383604 2.168656 4.914258 3.438251 5.860616 1.095307 5.422288 2.180261 5.879318 7.011169 7.666721 5.017952 5.758633 2.498801 4.958709 4.347190 6.528425 0.000000 7.043976 6.173067 4.992994 4.649596 6.695311 6.229846 5.773073 4.888147 3.431899 5.384738 3.925949 4.914482 2.168653 5.861762 3.438246 5.422593 1.095308 5.880055 2.180261 7.667032 7.011580 5.760068 5.017920 4.958497 2.498846 6.529830 4.347178 5.816092 0.000000 6.199304 8.535783 5.360786 6.238559 7.553607 6.252700 7.492287 3.920360 6.302493 3.446322 7.186233 3.444647 5.924795 2.181434 7.675777 2.181305 6.506822 1.095158 7.369190 7.940997 8.386007 4.352940 7.716590 4.348101 5.503408 2.515343 8.513150 2.514796 6.556259 0.000000 8.536165 6.199225 6.238773 5.360817 7.553781 7.492589 6.252702 6.302724 3.920380 7.186884 3.446322 5.924540 3.444659 7.676298 2.181447 6.506477 2.181292 7.369243 1.095160 8.386049 7.941291 7.717600 4.352925 5.502740 4.348133 8.513911 2.515352 6.555522 2.514773 8.014061 0.000000 0.4856568 0.3621754 0.2365931 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= 211 211 211 211 211 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 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= 9591 NPrTT= 49890 LenC2= 8776 LenP2D= 29164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.06D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.162710521994 -836.163508408288 0.999202113706 -837.121691394942 -0.958182986655 -837.622892055024 -0.501200660082 -837.623103497750 -0.000211442726 -837.629971345092 -0.006867847341 -837.630302861605 -0.000331516514 -837.630322922425 -0.000020060819 -837.630327205921 -0.000004283496 -837.630540694491 -0.000213488570 -837.630540621796 0.000000072695 -837.630541027279 -0.000000405483 -837.630541138773 -0.000000111494 -837.630541165769 -0.000000026997 -837.630541167698 -0.000000001929 -837.630541167763 -0.000000000065 -837.630541167817 -0.000000000054 -837.630541168 17 8.347412591203e+02 -4.682169224005e+03 1.644489215253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59164254e-03 -1.24647254e+00 -2.58768786e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.049587350 0.003347640 -0.017437905 -0.049778044 0.003498422 0.017525831 0.018711982 -0.006518778 -0.013258781 -0.018935446 -0.006738105 0.013141549 0.000039695 -0.001640579 0.000021372 -0.039098444 0.009870552 0.016437349 0.039177128 0.009672000 -0.016499911 -0.016380409 0.004569342 0.000745976 0.014705195 0.002684277 -0.001176215 0.014510628 0.005577993 -0.018028275 -0.012937773 0.006314553 0.017673206 -0.006156952 -0.008362153 0.019126819 0.006423848 -0.007044176 -0.018371085 0.003924697 -0.002007120 0.000370996 -0.003685863 -0.001977625 -0.000500187 0.000248752 -0.004450437 0.003506646 -0.000284018 -0.004176391 -0.003344451 0.010479087 -0.013079770 0.002503663 -0.010420705 -0.012999652 -0.002489418 0.003083040 0.008602764 0.000496015 -0.003079655 0.008622642 -0.000525399 -0.003514429 0.007595283 -0.000448907 0.003439835 0.007603053 0.000518942 -0.006583826 0.003339487 -0.001475365 0.006557874 0.003248289 0.001443474 0.005001961 0.001453899 -0.002832331 -0.004995321 0.001501394 0.002853062 -0.002735597 -0.004045662 0.003462806 0.002738515 -0.004006883 -0.003437135 0.004026706 -0.005220916 0.001014635 -0.004069812 -0.005233343 -0.001016975 0.049778044 0.012417362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.651083982055 -837.651806483007 -0.000722500952 -837.651798341747 0.000008141260 -837.651810795420 -0.000012453673 -837.651589112693 0.000221682727 -837.651586907662 0.000002205031 -837.651590271041 -0.000003363379 -837.651591019234 -0.000000748193 -837.651591199192 -0.000000179959 -837.651591205022 -0.000000005830 -837.651591205486 -0.000000000464 -837.651591205581 -0.000000000095 -837.651591205595 -0.000000000014 -837.651591206 13 8.335721850405e+02 -4.652505826302e+03 1.630510391308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764241 -18.764233 -14.096004 -14.095980 -10.029632 -10.029623 -9.968817 -9.968811 -9.939177 -9.921726 -9.921716 -9.919791 -9.919784 -9.918672 -9.918667 -9.918359 -9.918354 -9.916538 -9.916532 -1.005411 -0.971554 -0.944524 -0.828978 -0.797065 -0.769917 -0.746831 -0.691059 -0.689610 -0.684848 -0.675648 -0.604829 -0.579825 -0.579268 -0.563135 -0.543868 -0.516230 -0.508095 -0.473944 -0.458365 -0.455622 -0.446780 -0.422375 -0.420277 -0.408539 -0.401309 -0.400341 -0.390532 -0.388258 -0.384266 -0.375818 -0.372566 -0.370919 -0.341756 -0.334568 -0.329966 -0.328108 -0.318369 -0.317963 -0.296036 -0.266695 -0.246597 -0.238972 -0.238487 -0.227729 -0.219873 -0.196485 -0.074777 -0.061327 -0.053189 -0.049713 -0.043203 -0.022258 0.031759 0.074094 0.074148 0.088531 0.092210 0.094295 0.113630 0.120892 0.124208 0.126767 0.130234 0.133060 0.134970 0.139646 0.156769 0.163005 0.165882 0.174869 0.175639 0.183666 0.201661 0.206131 0.218236 0.220700 0.220817 0.225603 0.244933 0.255030 0.260342 0.265512 0.268991 0.279811 0.288343 0.290819 0.307076 0.316411 0.322276 0.325274 0.326646 0.332268 0.343699 0.343820 0.346638 0.353721 0.354327 0.363341 0.371204 0.377282 0.380081 0.380483 0.390452 0.392247 0.402595 0.407978 0.419270 0.421454 0.429698 0.433661 0.436489 0.439334 0.460108 0.465026 0.480067 0.491177 0.492228 0.496920 0.511137 0.548794 0.549885 0.573647 0.581757 0.598933 0.604080 0.615507 0.624200 0.626413 0.631641 0.650911 0.654299 0.676754 0.685438 0.689557 0.695854 0.705839 0.728020 0.778162 0.779447 0.800540 0.813366 0.813908 0.857477 0.898090 0.901441 0.902805 0.923377 0.931142 0.939751 0.949802 0.953456 0.962536 0.973086 0.983741 1.026892 1.031973 1.037120 1.087729 1.094326 1.117295 1.119224 1.158051 1.186007 1.195780 1.252546 1.273166 1.304327 1.352766 1.382267 1.443792 1.472724 1.509167 1.523042 1.645863 1.687520 22.267285 22.315160 22.390661 22.451928 22.524795 22.542980 22.546978 22.551324 22.618706 22.618931 22.626602 22.661638 22.673410 22.759251 22.761242 31.487242 31.511633 41.523225 41.545898 29.117059 29.117071 22.045931 22.044951 15.956480 15.957289 15.956267 15.956268 15.953134 15.954279 15.954490 15.955777 15.955957 15.954957 15.955124 15.955408 15.955417 15.956155 15.956155 2.068045 2.603776 2.507757 1.940746 1.507744 1.703579 1.567993 1.606276 1.617330 1.691255 1.819219 1.534640 1.592247 1.783398 1.458981 1.645127 1.492188 1.358855 1.352609 1.148400 1.235887 1.436179 1.459560 1.329858 1.411148 1.526077 1.312399 1.213788 1.606893 1.678030 1.921458 1.808480 1.606999 1.218852 1.348535 1.450097 1.188349 1.401492 1.361682 1.895853 1.446343 1.921774 1.197221 1.518515 1.396933 2.339485 1.895869 1.848619 1.815098 1.391343 1.607372 1.524999 2.034804 2.871049 1.443545 1.712436 1.643473 1.370717 1.637704 1.653589 1.192615 1.292966 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85915 0.97727 0.85833 1.05709 1.28964 1.02696 0.23464 0.41503 0.35968 1.13253 0.85915 0.97727 0.85833 1.05752 1.28918 1.02699 0.23496 0.41470 0.35969 1.15928 0.83086 0.82531 0.77399 0.85699 1.00272 1.17765 0.10040 0.09169 0.42613 1.15928 0.83086 0.82530 0.77396 0.85702 1.00268 1.17769 0.10048 0.09167 0.42618 1.17415 0.81415 0.72376 0.69807 0.86338 0.92219 0.94356 0.07502 0.15805 0.24927 1.17453 0.81410 0.79294 0.24379 0.88731 0.84075 0.75784 0.05014 0.11878 0.15185 1.17453 0.81410 0.79294 0.24378 0.88751 0.84055 0.75785 0.05014 0.11880 0.15184 1.17437 0.81406 0.76282 0.33221 0.86634 0.81874 0.89299 -0.04043 -0.02972 -0.04826 1.17437 0.81406 0.76281 0.33221 0.86599 0.81903 0.89302 -0.04090 -0.02938 -0.04821 1.17437 0.81407 0.75375 0.54916 0.86755 0.88335 0.86866 0.09579 0.15322 0.21479 1.17437 0.81407 0.75376 0.54914 0.86773 0.88320 0.86862 0.09535 0.15369 0.21476 1.17435 0.81406 0.75206 0.53514 0.90613 0.87089 0.84709 0.17289 0.10788 0.16516 1.17435 0.81406 0.75206 0.53517 0.90636 0.87064 0.84709 0.17258 0.10811 0.16528 1.17442 0.81414 0.75611 0.53012 0.88812 0.85721 0.85860 0.16949 0.05575 0.10827 1.17442 0.81414 0.75611 0.53012 0.88837 0.85696 0.85861 0.16917 0.05598 0.10836 1.17442 0.81414 0.75630 0.52652 0.86831 0.86872 0.86738 0.02810 0.13321 0.16832 1.17442 0.81414 0.75630 0.52652 0.86852 0.86853 0.86736 0.02749 0.13385 0.16827 1.17441 0.81417 0.75515 0.53878 0.87620 0.87822 0.84983 0.10982 0.16273 0.08832 1.17441 0.81417 0.75515 0.53879 0.87653 0.87791 0.84981 0.10988 0.16268 0.08831 0.49858 0.21185 0.49858 0.21185 0.51061 0.21174 0.51061 0.21174 0.51426 0.22139 0.51426 0.22141 0.51520 0.25318 0.51520 0.25318 0.51530 0.25354 0.51530 0.25354 0.51524 0.25218 0.51524 0.25219 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.210308 -0.210317 -0.245031 -0.245130 -0.621592 0.167960 0.167964 0.456902 0.456983 -0.374709 -0.374699 -0.345646 -0.345692 -0.212232 -0.212233 -0.205416 -0.205390 -0.247636 -0.247630 0.289573 0.289572 0.277649 0.277642 0.264354 0.264334 0.231618 0.231620 0.231169 0.231167 0.232578 0.232579 0.00000 -1.93484065e-03 -1.29010577e+00 3.28401844e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0049 -3.2791 0.0008 3.2791 -115.1197 -106.2969 -104.3023 0.0156 -0.3207 0.0005 -6.5468 2.2761 4.2707 0.0156 -0.3207 0.0005 -0.2953 -1.6757 0.0522 0.2669 -86.6764 0.0567 0.0048 -4.3664 0.0007 5.3519 -3258.6712 -2298.9388 -514.0085 0.3702 -128.2281 0.9917 -0.1180 -46.7105 0.3019 -993.2864 -645.8583 -444.8589 0.5218 84.4734 0.2316 0 -837.6515912 7.5E-9 1.783E-4 -4.8673507,1.6922261,3.1751246,0.0116326,-0.2384089,0.0003508 C01 [X(C15H12N2O2)] -0.0019348 -1.2901058 0.0003284 @ 0.000269117 -0.000028470 0.000031312 -0.000262870 -0.000033568 -0.000034834 0.000519754 0.000008293 0.000728800 -0.000530375 0.000006171 -0.000729011 -0.000000994 0.000156732 -0.000006560 -0.000354509 -0.000209368 -0.000377595 0.000350283 -0.000202607 0.000382039 -0.000129196 0.000156929 -0.000386391 0.000132560 0.000153348 0.000395673 0.000046764 -0.000031502 0.000062467 -0.000037395 -0.000028944 -0.000070783 0.000049986 -0.000033333 0.000058064 -0.000054444 -0.000024855 -0.000063271 -0.000164557 -0.000004317 0.000096164 0.000165701 0.000001328 -0.000093100 0.000036955 0.000063002 -0.000047133 -0.000033065 0.000062100 0.000046644 0.000042335 -0.000041153 0.000021207 -0.000042214 -0.000045467 -0.000021826 -0.000065837 -0.000052784 0.000042574 0.000064720 -0.000051657 -0.000040747 -0.000002618 0.000027348 -0.000014549 -0.000000250 0.000034592 0.000017449 -0.000007005 0.000019853 0.000031173 0.000008350 0.000017870 -0.000030392 0.000041293 0.000039716 0.000001171 -0.000041902 0.000041752 0.000000159 -0.000063184 -0.000007554 0.000016169 0.000062951 -0.000008034 -0.000015916 -0.000013439 0.000006121 0.000008685 0.000013084 0.000008458 -0.000007641 240.17269999999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,5,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000017561 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,5,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13500.inp" -scrdir="/scratch/" chk=000017561-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 000017561 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000726 0.000177 0.014604 0.006704 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.009230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.7716496827 214 504 214 66 66 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,5,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858043 0.000000 2.373270 3.559601 0.000000 3.559574 2.373287 1.448956 0.000000 2.501775 2.501772 2.363921 2.363908 0.000000 1.254684 3.659167 1.419430 2.353617 1.524290 0.000000 3.659163 1.254693 2.353624 1.419412 1.524299 2.432673 0.000000 2.988689 4.807850 1.440812 2.506636 3.717245 2.529894 3.667303 0.000000 4.807975 2.988716 2.506724 1.440825 3.717339 3.667433 2.529916 3.079265 0.000000 3.008588 6.010820 2.457781 3.756911 4.541742 3.096109 4.810229 1.417162 4.283926 0.000000 6.010772 3.008588 3.756881 2.457748 4.541710 4.810206 3.096056 4.283699 1.417170 5.574310 0.000000 4.229154 5.141610 2.484631 2.942353 4.583399 3.665485 4.190987 1.417110 3.156205 2.461806 4.009167 0.000000 5.142098 4.229209 2.942665 2.484711 4.583709 4.191414 3.665607 3.156602 1.417116 4.009916 2.461807 3.372219 0.000000 4.253320 7.239932 3.748934 4.926074 5.881239 4.446160 6.074137 2.440596 5.258794 1.411503 6.438381 2.828385 4.856067 0.000000 7.240033 4.253263 4.926142 3.748930 5.881273 6.074232 4.446117 5.258722 2.440622 6.438606 1.411502 4.855443 2.828411 7.149756 0.000000 5.187443 6.541282 3.766755 4.340005 5.915938 4.860013 5.600498 2.441360 4.390074 2.830673 5.148079 1.410564 4.338603 2.443470 5.768023 0.000000 6.541816 5.187425 4.340315 3.766815 5.916227 5.600933 4.860086 4.390495 2.441364 5.148943 2.830650 4.338603 1.410574 5.768803 2.443467 5.052095 0.000000 5.204908 7.474601 4.265655 5.168186 6.471482 5.183160 6.412136 2.825205 5.309066 2.454860 6.265365 2.453119 4.999657 1.413964 6.863065 1.414144 5.728597 0.000000 7.474945 5.204838 5.168389 4.265682 6.471645 6.412416 5.183162 5.309266 2.825221 6.265954 2.454844 4.999366 2.453140 6.863507 1.413959 5.728220 1.414144 6.628018 0.000000 2.836428 2.912609 3.117581 3.131984 1.103720 2.164815 2.193687 4.299456 4.525761 5.122986 5.183846 5.020141 5.518848 6.376530 6.574979 6.299999 6.841792 6.892436 7.301037 0.000000 2.912644 2.836437 3.131937 3.117507 1.103722 2.193660 2.164803 4.525700 4.299568 5.183992 5.123067 5.518568 5.020461 6.575094 6.376701 6.841572 6.300347 7.300993 6.892706 1.773382 0.000000 2.525548 6.142725 2.670963 4.063997 4.389112 2.895558 4.914650 2.178135 4.716491 1.092055 6.088518 3.448348 4.394065 2.182688 6.990842 3.922664 5.586033 3.447654 6.785813 5.021155 4.833556 0.000000 6.142454 2.525623 4.063830 2.670893 4.388951 4.914444 2.895470 4.716028 2.178135 6.088217 1.092046 4.393064 3.448345 6.990273 2.182662 5.584866 3.922633 6.784884 3.447622 4.833247 5.021154 6.598282 0.000000 4.696403 4.546879 2.722015 2.629682 4.473810 3.905116 3.790627 2.183514 2.727652 3.452418 3.253573 1.093473 3.315253 3.921825 4.156561 2.177537 4.195243 3.444158 4.562353 4.843829 5.456800 4.350885 3.489588 0.000000 4.547560 4.696466 2.630095 2.722096 4.474205 3.791199 3.905266 2.728332 2.183500 3.254680 3.452411 3.315597 1.093477 4.157578 3.921856 4.195658 2.177583 4.563058 3.444199 5.457215 4.844177 3.490895 4.350871 3.591056 0.000000 4.734450 8.168953 4.623510 5.880804 6.640022 5.145110 6.974037 3.430685 6.228687 2.168251 7.454931 3.923588 5.710543 1.095218 8.129976 3.438327 6.572211 2.180234 7.745554 7.132939 7.239667 2.505704 8.037379 5.017015 4.900897 0.000000 8.168956 4.734388 5.880818 4.623493 6.639995 6.974053 5.145041 6.228506 3.430714 7.455025 2.168263 5.709778 3.923611 8.129802 1.095215 6.571223 3.438317 7.744902 2.180221 7.239452 7.133083 8.037839 2.505694 4.899763 5.017042 9.131192 0.000000 6.173084 7.043276 4.649524 4.992617 6.694948 5.772975 6.229299 3.431899 4.887555 3.925972 5.383604 2.168655 4.914257 3.438250 5.860615 1.095308 5.422288 2.180261 5.879317 7.011169 7.666721 5.017952 5.758632 2.498800 4.958708 4.347189 6.528425 0.000000 7.043975 6.173067 4.992994 4.649596 6.695311 6.229846 5.773072 4.888147 3.431899 5.384739 3.925949 4.914482 2.168653 5.861761 3.438246 5.422593 1.095307 5.880054 2.180260 7.667032 7.011581 5.760068 5.017920 4.958496 2.498846 6.529830 4.347177 5.816091 0.000000 6.199304 8.535783 5.360786 6.238559 7.553608 6.252701 7.492287 3.920360 6.302494 3.446323 7.186233 3.444648 5.924795 2.181434 7.675777 2.181305 6.506823 1.095158 7.369190 7.940997 8.386008 4.352941 7.716591 4.348101 5.503409 2.515344 8.513150 2.514796 6.556258 0.000000 8.536165 6.199225 6.238773 5.360817 7.553782 7.492590 6.252702 6.302723 3.920380 7.186884 3.446322 5.924540 3.444659 7.676298 2.181447 6.506477 2.181291 7.369243 1.095161 8.386049 7.941292 7.717600 4.352925 5.502740 4.348134 8.513911 2.515352 6.555522 2.514773 8.014061 0.000000 C15H12N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,5,8,9,6,7,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s3;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4856568 0.3621754 0.2365930 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= 9591 NPrTT= 49890 LenC2= 8776 LenP2D= 29164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.06D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.206993416391 -836.135416902575 1.071576513816 -837.084036899446 -0.948619996871 -837.644491015895 -0.560454116449 -837.645146406962 -0.000655391067 -837.651574591680 -0.006428184718 -837.651746739182 -0.000172147502 -837.651763946721 -0.000017207539 -837.651768005148 -0.000004058427 -837.651573974302 0.000194030846 -837.651575214431 -0.000001240130 -837.651574877332 0.000000337100 -837.651575561450 -0.000000684119 -837.651575593043 -0.000000031592 -837.651575596368 -0.000000003326 -837.651575596882 -0.000000000514 -837.651575597004 -0.000000000122 -837.651575597050 -0.000000000046 -837.651575597 18 8.335722720010e+02 -4.652505897979e+03 1.630510400698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604871. 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= 23005 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= 1.02D-14 1.04D-09 XBig12= 4.52D+02 1.32D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.56D+02 3.80D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 5.59D-01 8.06D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 3.36D-04 1.49D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 8.08D-08 2.41D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 7.62D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 1.44D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.427 -0.008 204.313 -23.816 -0.002 124.055 380.628 -0.021 392.281 -85.590 -0.010 254.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2451.400S 2017-04-22T17:42:44.000+02:00 -18.76424 -18.76423 -14.09600 -14.09598 -10.02963 -10.02962 -9.96882 -9.96881 -9.93918 -9.92172 -9.92171 -9.91979 -9.91978 -9.91867 -9.91867 -9.91836 -9.91835 -9.91654 -9.91653 -1.00541 -0.97155 -0.94452 -0.82898 -0.79706 -0.76991 -0.74683 -0.69106 -0.68961 -0.68485 -0.67565 -0.60483 -0.57982 -0.57927 -0.56313 -0.54387 -0.51623 -0.50809 -0.47394 -0.45836 -0.45562 -0.44678 -0.42238 -0.42028 -0.40854 -0.40131 -0.40034 -0.39053 -0.38826 -0.38427 -0.37582 -0.37257 -0.37092 -0.34176 -0.33457 -0.32997 -0.32811 -0.31837 -0.31796 -0.29604 -0.26670 -0.24660 -0.23897 -0.23849 -0.22773 -0.21987 -0.19649 -0.07478 -0.06133 -0.05319 -0.04971 -0.04320 -0.02226 0.03176 0.07410 0.07415 0.08853 0.09221 0.09430 0.11363 0.12089 0.12421 0.12677 0.13024 0.13306 0.13497 0.13965 0.15677 0.16301 0.16588 0.17487 0.17564 0.18366 0.20166 0.20613 0.21824 0.22070 0.22082 0.22560 0.24494 0.25502 0.26034 0.26551 0.26900 0.27981 0.28834 0.29082 0.30709 0.31642 0.32228 0.32527 0.32664 0.33227 0.34370 0.34382 0.34664 0.35372 0.35433 0.36334 0.37121 0.37728 0.38008 0.38048 0.39046 0.39225 0.40260 0.40799 0.41927 0.42146 0.42970 0.43366 0.43649 0.43934 0.46011 0.46503 0.48007 0.49118 0.49223 0.49692 0.51114 0.54879 0.54989 0.57365 0.58176 0.59893 0.60408 0.61551 0.62421 0.62641 0.63164 0.65091 0.65429 0.67676 0.68544 0.68956 0.69585 0.70584 0.72802 0.77816 0.77944 0.80054 0.81336 0.81391 0.85747 0.89809 0.90144 0.90280 0.92338 0.93114 0.93975 0.94980 0.95345 0.96254 0.97309 0.98374 1.02689 1.03196 1.03712 1.08773 1.09432 1.11729 1.11922 1.15805 1.18600 1.19578 1.25255 1.27317 1.30433 1.35276 1.38227 1.44380 1.47272 1.50917 1.52304 1.64587 1.68752 22.26729 22.31516 22.39066 22.45193 22.52480 22.54298 22.54698 22.55132 22.61871 22.61893 22.62660 22.66164 22.67341 22.75925 22.76124 31.48724 31.51163 41.52323 41.54590 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.210307 -0.210315 -0.245049 -0.245140 -0.621584 0.167963 0.167966 0.456950 0.457019 -0.374720 -0.374705 -0.345661 -0.345708 -0.212234 -0.212237 -0.205409 -0.205385 -0.247643 -0.247634 0.289568 0.289567 0.277653 0.277646 0.264347 0.264330 0.231616 0.231620 0.231164 0.231164 0.232579 0.232579 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 17 18 19 O O N N C C C C C C C C C C C C C C C -0.210307 -0.210315 -0.245049 -0.245140 -0.042448 0.167963 0.167966 0.456950 0.457019 -0.097067 -0.097060 -0.081314 -0.081378 0.019382 0.019382 0.025755 0.025779 -0.015064 -0.015055 0.00000 2.55278719e-04 -1.29007960e+00 2.19494188e-05 2.03427076e+02 -7.86773244e-03 2.04313175e+02 -2.38160913e+01 -2.48568556e-03 1.24054739e+02 -18.3548 -12.5663 -0.0007 -0.0004 0.0005 3.9944 39.5879 52.6690 58.0222 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 39.5842 52.6580 57.9905 69.0926 78.5135 118.9996 133.1363 211.2196 243.5091 262.4882 286.9663 329.8751 372.2310 387.3150 405.5469 406.2651 471.8513 478.0687 504.5866 518.4599 565.9393 589.8780 606.5945 611.2077 612.9466 659.3718 684.6391 695.5084 696.9821 759.1684 762.0228 837.5643 837.6819 853.0071 911.0258 912.6553 935.0066 940.3964 959.7010 970.2975 970.7662 987.3768 988.3069 992.6007 992.9072 1025.9250 1026.3649 1071.9105 1087.2327 1108.2293 1131.1379 1148.3325 1174.7892 1174.9170 1191.1674 1191.2496 1214.5191 1244.9565 1288.8569 1291.5727 1323.9710 1338.4271 1382.4982 1384.8029 1409.3203 1442.0775 1447.1841 1478.4504 1481.5115 1591.7492 1594.0896 1603.3451 1607.2327 1644.9832 1671.2300 3034.9367 3090.8627 3133.9370 3134.0508 3145.2718 3145.3098 3161.6640 3161.9380 3173.9365 3174.0958 3191.1510 3191.2465 7.8306 3.9078 4.2003 5.3594 6.3523 3.1240 4.9468 5.3235 5.4936 4.9826 8.1865 6.9381 6.2613 9.2080 2.8829 2.8886 5.5586 2.6139 4.1169 3.0046 4.9493 9.4302 5.3893 5.9318 6.3696 5.0973 4.2098 2.0004 2.5008 1.6919 1.6278 1.2473 1.2502 7.2257 1.4220 1.3876 6.6336 2.7144 4.2942 1.4079 1.3794 5.9757 5.6758 1.3134 1.3222 2.2022 2.2434 2.3681 1.6697 2.2277 1.2743 4.3266 1.0497 1.0531 1.1158 1.1414 6.7572 1.5478 6.0466 3.1000 1.3319 1.5471 8.5749 10.2442 1.0754 2.3036 2.3461 2.2686 2.2709 6.3870 6.5829 6.0415 5.9396 11.8504 12.6090 1.0620 1.0998 1.0854 1.0854 1.0900 1.0900 1.0950 1.0948 1.0979 1.0978 1.0963 1.0963 0.0072 0.0064 0.0083 0.0151 0.0231 0.0261 0.0517 0.1399 0.1919 0.2023 0.3972 0.4448 0.5111 0.8139 0.2794 0.2809 0.7292 0.3520 0.6176 0.4758 0.9340 1.9333 1.1684 1.3056 1.4100 1.3057 1.1626 0.5701 0.7158 0.5745 0.5569 0.5155 0.5169 3.0977 0.6953 0.6810 3.4169 1.4143 2.3302 0.7810 0.7659 3.4324 3.2663 0.7624 0.7680 1.3656 1.3924 1.6031 1.1629 1.6120 0.9607 3.3615 0.8536 0.8565 0.9328 0.9543 5.8726 1.4134 5.9180 3.0468 1.3755 1.6329 9.6563 11.5746 1.2585 2.8225 2.8950 2.9216 2.9367 9.5344 9.8559 9.1506 9.0399 18.8933 20.7493 5.7631 6.1907 6.2807 6.2814 6.3535 6.3536 6.4488 6.4491 6.5165 6.5165 6.5778 6.5781 1.1778 0.4852 0.5705 0.0708 0.2988 14.4612 2.4819 1.3025 3.6449 0.9829 8.5480 4.7005 1.0464 0.1147 1.2955 0.9459 11.6590 12.5816 9.4323 3.9450 12.3323 12.4952 3.2418 1.0707 0.0837 9.3482 0.2648 65.3955 20.3195 94.5959 46.4291 0.1128 1.4890 0.7385 3.9572 1.8145 11.4051 10.5785 5.9435 0.4138 0.2312 0.1625 0.0016 0.0403 0.6074 11.7618 8.4288 0.6898 11.1529 0.2245 0.0815 15.8018 0.0003 0.3228 1.5615 0.0300 209.7556 2.1904 387.6766 14.7313 0.4552 1.9258 2.8532 0.6402 21.3357 5.8162 14.9421 52.6064 91.2431 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