Gaussian 09 GINC-KIMIK2035 CBGUSER 000216793 EM64L-G09RevD.01 21-Nov-2017 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 220.20949999999988 0 1 AuxInfo=1/0/N:11,14,8,9,6,7,16,15,12,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:30SNNN2N2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s5s12;s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9972.inp" -scrdir="/scratch/" chk=000216793.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216793 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 14 14 15 16 13 16 6 7 10 8 9 11 10 15 13 15 8 17 18 9 19 20 21 22 23 24 12 25 26 27 13 14 16 28 29 30 1.747 1.7534 1.4928 1.4981 1.4074 1.5008 1.5014 1.4929 1.3819 1.3648 1.3531 1.364 1.5427 1.1115 1.1169 1.5409 1.1143 1.1132 1.1117 1.1112 1.1124 1.1113 1.4297 1.1 1.102 1.1025 1.4212 1.448 1.3533 1.087 1.1023 1.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 13 6 6 7 8 8 9 10 13 2 2 2 8 8 17 2 2 2 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 2 2 4 3 3 3 25 25 26 10 10 13 1 1 5 12 12 16 4 4 5 1 1 14 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 7 10 10 9 11 11 15 15 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 12 12 25 26 27 26 27 27 13 14 14 5 12 12 16 28 28 5 29 29 14 30 30 92.0112 109.6088 118.8522 117.9086 110.4026 110.3032 110.3539 119.4181 114.3218 111.6014 111.2311 106.8113 110.4907 109.8809 106.6326 112.0033 106.5875 110.2745 110.4727 110.1608 107.1742 108.999 107.9308 113.3635 109.2842 110.1465 107.0169 109.4421 113.4232 107.9303 109.7103 109.2758 106.9532 117.2261 123.6915 118.7375 115.1034 109.0676 108.8549 108.418 108.2774 106.8064 116.2364 132.3196 111.4117 123.8369 110.7092 125.4497 113.9722 120.9446 125.0828 125.8246 116.6714 117.4995 111.8865 119.8671 128.2452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 15 15 10 10 15 15 13 13 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 4 4 10 10 14 14 10 10 13 13 12 12 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 5 12 14 30 8 17 18 8 17 18 9 19 20 9 19 20 4 12 4 12 6 21 22 6 21 22 7 23 24 7 23 24 25 26 27 25 26 27 2 12 5 29 1 12 4 29 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 13 14 13 14 1 5 1 5 16 28 16 28 1 30 1 30 -178.5683 0.7232 -0.2213 179.4231 -56.7556 179.3447 63.3579 83.0249 -40.8748 -156.8616 55.9034 -65.0264 178.9663 -84.3049 154.7653 38.758 -140.9723 45.8708 -4.47 -177.6269 -59.4377 -178.027 63.6235 178.334 59.7448 -58.6048 58.6341 -64.2333 177.4609 -179.1674 57.9651 -60.3407 61.4073 -60.6723 -176.8597 -60.8497 177.0707 60.8833 -172.6719 0.8361 -1.3815 179.4136 178.7162 -0.4703 1.1528 -179.6482 58.869 176.6071 -66.0949 -176.8147 -59.0766 58.2214 -59.4231 58.315 175.613 -57.0576 67.9896 -175.047 61.5971 -173.3557 -56.3923 179.8153 -55.1376 61.8258 172.8295 -4.8908 -0.2303 -177.9506 -179.2177 0.0599 -1.0281 178.2495 178.7005 -1.0865 0.8969 -178.8901 -0.3427 -179.9502 179.434 -0.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7567 LenP2D= 25132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.32D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00460 0.00471 0.00741 0.00975 0.01479 0.01553 0.01651 0.01764 0.01896 0.01928 0.02005 0.02189 0.02296 0.02487 0.02569 0.03776 0.04178 0.04377 0.04656 0.05315 0.05371 0.05539 0.06028 0.06118 0.06854 0.07311 0.07768 0.08628 0.08778 0.08858 0.08930 0.09077 0.09851 0.12390 0.13478 0.14770 0.15898 0.15999 0.16003 0.16013 0.16036 0.16470 0.17698 0.21341 0.22112 0.22943 0.23815 0.24455 0.25215 0.25511 0.27152 0.27482 0.28432 0.29618 0.30494 0.30630 0.31379 0.31919 0.32117 0.32242 0.32353 0.32421 0.32457 0.32478 0.32563 0.32905 0.33071 0.33412 0.33457 0.33601 0.33708 0.34940 0.36279 0.36722 0.37922 0.39498 0.44804 0.45916 0.49086 0.49838 0.51720 0.53812 0.55157 RFO step: Lambda=-6.07061948D-07. 1 2 3 0.00094634 0.00000122 0.00000000 0.00002832 0.00002830 0.00002830 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.42918 3.40491 2.79087 2.80119 2.61728 2.79333 2.80403 2.78919 2.60516 2.56708 2.56539 2.57652 2.92354 2.07723 2.09521 2.90694 2.09472 2.07808 2.09061 2.11980 2.11586 2.08963 2.74028 2.11502 2.08783 2.08721 2.70591 2.74541 2.60670 2.06139 2.06736 2.05742 1.55880 1.98620 2.17857 2.11074 1.92307 1.96258 1.96637 2.07901 1.97582 1.92734 1.91969 1.91888 1.88728 1.90293 1.90728 1.94441 1.88638 1.88438 1.89773 1.93055 1.91995 1.94088 1.90132 1.94907 1.89445 1.89515 1.88130 1.92047 1.95024 1.89811 1.90649 1.90298 1.88469 2.03165 2.17243 2.07887 1.97778 1.91448 1.91197 1.88649 1.88555 1.88514 2.00052 2.32526 1.95571 2.12537 1.94842 2.20769 1.98104 2.17971 2.12124 2.21751 2.03187 2.03372 1.97962 2.06974 2.23367 -3.04485 0.03783 -0.01688 3.10737 -0.89568 -2.97731 1.20483 2.11361 0.03198 -2.06906 0.91350 -1.17035 3.03659 -2.10150 2.09783 0.02159 -2.73183 0.43313 0.26858 -2.84965 -1.03811 -3.12531 1.08191 3.03566 0.94846 -1.12750 1.03534 -1.08571 3.11868 -3.04056 1.12158 -0.95723 1.08625 -1.02364 -3.09003 -1.09970 3.07359 1.00720 3.07284 -0.09081 -0.01061 -3.13836 3.04054 -0.03292 0.07193 -3.08351 0.95335 3.04465 -1.19786 3.05451 -1.13738 0.90330 -1.15670 0.93460 2.97528 -0.96458 1.18236 -3.04494 1.11252 -3.02373 -0.96784 -3.06063 -0.91369 1.14220 -3.04684 0.16373 0.11871 -2.95391 -3.13713 -0.05784 -0.04974 3.02955 3.11177 0.02227 0.03782 -3.05168 -0.00831 -3.13057 3.08315 -0.03911 -0.00001 -0.00009 -0.00001 0.00008 0.00000 -0.00003 -0.00004 -0.00001 0.00004 -0.00002 -0.00004 0.00005 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00010 -0.00004 -0.00001 -0.00001 -0.00006 -0.00007 -0.00010 0.00000 0.00002 -0.00004 0.00004 -0.00007 0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00008 -0.00002 0.00005 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00005 -0.00005 0.00010 0.00009 0.00007 -0.00017 -0.00006 0.00004 0.00002 -0.00007 0.00006 0.00001 0.00003 0.00005 -0.00007 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00007 0.00003 0.00002 -0.00003 -0.00021 -0.00007 -0.00001 0.00013 0.00020 0.00004 0.00001 0.00003 0.00002 -0.00003 -0.00010 -0.00010 -0.00017 -0.00001 0.00015 -0.00012 0.00014 -0.00002 -0.00005 0.00005 0.00003 -0.00003 -0.00009 0.00000 -0.00006 -0.00007 -0.00009 -0.00012 -0.00024 -0.00003 0.00008 -0.00006 -0.00012 -0.00046 -0.00019 -0.00003 -0.00021 -0.00016 -0.00020 0.00004 -0.00010 -0.00015 -0.00007 0.00001 -0.00012 0.00015 0.00018 -0.00016 0.00008 0.00004 0.00013 -0.00011 0.00002 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0.00014 -0.00008 0.00021 -0.00005 -0.00005 -0.00013 -0.00009 0.00011 -0.00027 0.00048 -0.00019 -0.00032 -0.00005 0.00041 0.00042 0.00084 -0.00136 -0.00028 0.00020 0.00009 -0.00032 0.00040 -0.00006 0.00112 0.00173 -0.00245 -0.00119 -0.00028 -0.00038 -0.00013 0.00062 0.00053 0.00077 0.00034 0.00016 0.00026 -0.00054 -0.00073 -0.00062 -0.00015 -0.00210 0.00078 -0.00116 -0.00024 -0.00039 -0.00021 0.00043 0.00028 0.00046 0.00061 0.00062 0.00073 0.00004 0.00005 0.00016 0.00026 0.00032 0.00025 0.00089 0.00096 0.00088 -0.00205 -0.00022 0.00027 -0.00051 0.00108 0.00041 -0.00035 0.00043 0.00026 0.00007 0.00025 0.00044 0.00025 0.00043 0.00051 0.00032 0.00050 -0.00065 -0.00066 -0.00052 -0.00070 -0.00072 -0.00057 -0.00041 -0.00042 -0.00028 0.00224 0.00188 0.00024 -0.00011 -0.00099 -0.00038 -0.00068 -0.00008 -0.00084 0.00131 -0.00118 0.00097 0.00255 0.00115 0.00056 -0.00085 3.42910 3.40474 2.79088 2.80156 2.61722 2.79352 2.80419 2.78930 2.60524 2.56705 2.56531 2.57670 2.92344 2.07721 2.09527 2.90689 2.09472 2.07817 2.09065 2.11971 2.11583 2.08966 2.74039 2.11492 2.08776 2.08718 2.70580 2.74510 2.60647 2.06146 2.06742 2.05727 1.55889 1.98590 2.17891 2.11081 1.92286 1.96245 1.96607 2.07930 1.97573 1.92754 1.91977 1.91845 1.88721 1.90317 1.90726 1.94418 1.88629 1.88424 1.89804 1.93067 1.91996 1.94064 1.90111 1.94913 1.89480 1.89527 1.88123 1.92037 1.95026 1.89794 1.90652 1.90321 1.88469 2.03162 2.17257 2.07880 1.97799 1.91443 1.91193 1.88636 1.88546 1.88525 2.00024 2.32574 1.95552 2.12505 1.94837 2.20810 1.98146 2.18055 2.11988 2.21724 2.03207 2.03381 1.97931 2.07014 2.23361 -3.04373 0.03955 -0.01932 3.10618 -0.89596 -2.97768 1.20470 2.11423 0.03251 -2.06829 0.91385 -1.17020 3.03685 -2.10204 2.09710 0.02097 -2.73199 0.43103 0.26936 -2.85081 -1.03835 -3.12571 1.08170 3.03609 0.94874 -1.12704 1.03596 -1.08508 3.11940 -3.04052 1.12163 -0.95707 1.08651 -1.02332 -3.08979 -1.09881 3.07455 1.00808 3.07079 -0.09102 -0.01034 -3.13887 3.04162 -0.03251 0.07158 -3.08309 0.95361 3.04472 -1.19760 3.05495 -1.13713 0.90373 -1.15618 0.93492 2.97578 -0.96523 1.18169 -3.04546 1.11182 -3.02444 -0.96841 -3.06104 -0.91412 1.14192 -3.04460 0.16561 0.11896 -2.95402 -3.13812 -0.05822 -0.05043 3.02947 3.11093 0.02358 0.03664 -3.05071 -0.00576 -3.12943 3.08371 -0.03996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000036 0.006379 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145227e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 14 14 15 16 13 16 6 7 10 8 9 11 10 15 13 15 8 17 18 9 19 20 21 22 23 24 12 25 26 27 13 14 16 28 29 30 1.8146 1.8018 1.4769 1.4823 1.385 1.4782 1.4838 1.476 1.3786 1.3584 1.3575 1.3634 1.5471 1.0992 1.1087 1.5383 1.1085 1.0997 1.1063 1.1217 1.1197 1.1058 1.4501 1.1192 1.1048 1.1045 1.4319 1.4528 1.3794 1.0908 1.094 1.0887 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A55 A56 A57 13 6 6 7 8 8 9 10 13 2 2 2 8 8 17 2 2 2 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 2 2 4 3 3 3 25 25 26 10 10 13 1 1 5 12 12 16 4 4 5 1 1 14 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 7 10 10 9 11 11 15 15 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 12 12 25 26 27 26 27 27 13 14 14 5 12 12 16 28 28 5 29 29 14 30 30 89.3126 113.8008 124.823 120.9367 110.184 112.4473 112.665 119.1184 113.2062 110.4286 109.9902 109.9436 108.1333 109.0296 109.2789 111.4064 108.0814 107.9668 108.7319 110.6123 110.0049 111.2042 108.9379 111.6733 108.5437 108.5841 107.7905 110.0346 111.7403 108.7538 109.2337 109.033 107.9849 116.4048 124.4713 119.1107 113.3187 109.6916 109.5481 108.0878 108.0341 108.0106 114.6211 133.2274 112.0541 121.7748 111.6362 126.4913 113.505 124.8883 121.5381 127.0542 116.4176 116.5238 113.4241 118.5871 127.9799 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 16 16 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 15 15 10 10 15 15 13 13 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 4 4 10 10 14 14 10 10 13 13 12 12 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 5 12 14 30 8 17 18 8 17 18 9 19 20 9 19 20 4 12 4 12 6 21 22 6 21 22 7 23 24 7 23 24 25 26 27 25 26 27 2 12 5 29 1 12 4 29 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 13 14 13 14 1 5 1 5 16 28 16 28 1 30 1 -174.4572 2.1674 -0.967 178.0389 -51.3187 -170.5872 69.0318 121.101 1.8325 -118.5485 52.3399 -67.0564 173.9838 -120.4069 120.1968 1.237 -156.5224 24.8165 15.3883 -163.2727 -59.4793 -179.0673 61.9888 173.9307 54.3427 -64.6012 59.3208 -62.2063 178.687 -174.2113 64.2616 -54.8451 62.2376 -58.6502 -177.0459 -63.0083 176.1039 57.7083 176.0607 -5.2028 -0.6079 -179.815 174.2104 -1.8861 4.1212 -176.6723 54.6231 174.4455 -68.6321 175.0107 -65.1669 51.7556 -66.2738 53.5486 170.4711 -55.2663 67.7441 -174.4621 63.7426 -173.2469 -55.4532 -175.3611 -52.3507 65.4431 -174.5708 9.3808 6.8018 -169.2465 -179.7444 -3.3139 -2.8501 173.5803 178.2911 1.2758 2.167 -174.8483 -0.476 -179.3686 176.6515 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 220.20949999999988 AuxInfo=1/0/N:11,14,8,9,6,7,16,15,12,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:30SNNN2N2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s5s12;s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.110204 0.000000 7.384082 2.926554 0.000000 4.462482 2.381213 4.343554 0.000000 2.741429 4.243781 6.398577 2.429481 0.000000 5.511123 1.492797 2.477921 3.651496 5.218449 0.000000 6.426165 1.498054 2.483659 2.744278 5.067268 2.444093 0.000000 6.254907 2.510818 1.500821 4.100202 5.742714 1.542748 2.898460 0.000000 7.097162 2.519560 1.501380 3.329568 5.624616 2.898895 1.540888 2.465295 0.000000 3.954767 1.407406 3.871519 1.381937 2.843749 2.497376 2.489710 3.264148 3.272711 0.000000 8.343644 4.317344 1.492915 5.343797 7.284627 3.811465 3.815284 2.456863 2.458080 5.053792 0.000000 2.613005 2.501455 4.916606 2.419447 2.466054 3.080593 3.838517 3.945708 4.581113 1.429714 6.035810 0.000000 1.746992 3.743915 6.058801 2.723163 1.353108 4.460079 4.895692 5.151589 5.553698 2.420835 7.046798 1.421208 0.000000 2.583625 3.188330 5.423214 3.824467 3.671627 3.189507 4.677312 4.200164 5.436499 2.632185 6.557342 1.447998 2.370459 0.000000 3.949132 3.633195 5.595049 1.364789 1.364013 4.814612 4.104046 5.232984 4.602374 2.371745 6.467926 2.740519 2.282924 4.166412 0.000000 1.753440 4.500532 6.695756 4.732403 3.851694 4.516124 5.971479 5.416010 6.699570 3.744927 7.743606 2.349570 2.518242 1.353308 4.721170 0.000000 4.836715 2.160002 3.450608 4.025911 5.088920 1.111502 3.426282 2.194547 3.928076 2.699881 4.639097 2.719222 4.097662 2.369809 4.981383 3.624574 0.000000 6.370832 2.107179 2.722890 4.469699 6.151559 1.116853 2.675270 2.190733 3.272121 3.363210 4.101766 3.972054 5.380716 3.919346 5.697290 5.235506 1.787023 0.000000 7.158933 2.106853 2.755858 3.761279 6.012016 2.686808 1.114270 3.301308 2.194764 3.348919 4.133400 4.570512 5.732139 5.185234 5.103932 6.513517 3.693269 2.431963 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4.173193 0.000000 1.801800 4.563868 6.993911 4.761741 3.873825 4.553776 5.987798 5.837471 6.988717 3.790136 8.259080 2.368953 2.541844 1.379408 4.730642 0.000000 4.875848 2.121173 3.425430 3.950306 4.985654 1.099223 3.417231 2.158763 3.868462 2.645813 4.607097 2.678620 4.016858 2.483700 4.868727 3.723232 0.000000 6.124048 2.127787 2.793687 4.429165 5.977043 1.108735 2.816466 2.177450 3.375479 3.242322 4.116879 3.700355 5.128536 3.553052 5.591737 4.884693 1.800657 0.000000 7.026451 2.108544 2.742812 3.612103 5.835418 2.773803 1.108480 3.307612 2.165699 3.197536 4.077598 4.384550 5.536441 4.989433 4.930418 6.328254 3.788839 2.656051 0.000000 6.480226 2.100524 3.433105 2.258601 4.673539 3.402353 1.099671 3.857285 2.183264 2.537638 4.633785 3.958988 4.758657 5.026367 3.529511 6.244933 4.203121 3.805475 1.808873 0.000000 7.326842 3.425550 2.114313 5.536141 7.100222 2.169322 3.879178 1.106302 3.386382 4.521552 2.656201 5.046549 6.343870 4.985636 6.677732 6.186563 2.508626 2.449869 4.112586 4.902511 0.000000 6.554579 2.798260 2.160562 4.344946 5.883988 2.181259 3.316198 1.121747 2.728342 3.590149 2.785631 4.277776 5.357754 4.657616 5.386165 5.817035 2.427804 3.092308 4.012760 4.088271 1.800155 0.000000 7.368658 2.812559 2.164752 3.554983 5.742661 3.341273 2.180540 2.731680 1.119666 3.564552 2.791776 4.864491 5.733316 5.791097 4.725967 7.027642 4.090849 4.069056 3.089569 2.472114 3.741833 2.551200 0.000000 8.504863 3.438355 2.116491 4.505466 6.902715 3.904258 2.167609 3.383097 1.105784 4.482612 2.666091 5.853991 6.860471 6.659570 5.789759 7.992567 4.914561 4.183414 2.456545 2.546319 4.212825 3.738412 1.800272 0.000000 9.091416 4.626975 2.176923 6.018741 7.981068 4.247819 4.241459 2.789638 2.803179 5.648657 1.119220 6.672864 7.713118 7.188737 7.165879 8.417546 4.880432 4.775075 4.747486 4.924698 3.071742 2.653907 2.668447 3.093773 0.000000 9.479730 4.890655 2.120879 6.794529 8.759170 4.097595 4.591266 2.700140 3.414016 6.130568 1.104832 7.019064 8.258238 7.222178 8.041422 8.488345 4.767621 4.235925 4.723940 5.519153 2.424246 3.147201 3.805007 3.664056 1.800317 0.000000 9.883260 4.891651 2.118816 6.457250 8.685049 4.609469 4.083489 3.405552 2.697942 6.113888 1.104504 7.276026 8.426022 7.771291 7.736855 9.102919 5.502525 4.779748 4.210022 4.794357 3.659382 3.793593 3.137562 2.424701 1.799440 1.787511 0.000000 3.711570 3.173071 5.237001 4.399133 4.683990 2.743774 4.553863 4.134473 5.481984 3.074248 6.532290 2.261309 3.429639 1.090842 4.975729 2.160286 2.037736 2.820938 4.695573 5.117277 4.379917 4.443401 5.777469 6.452468 6.887791 6.663657 7.343095 0.000000 4.865651 4.436995 6.694753 2.089163 2.094758 5.771128 4.698362 6.472942 5.552386 3.331777 7.780979 3.841781 3.263561 5.263189 1.094002 5.770561 5.873015 6.505013 5.501667 3.898381 7.511333 6.129577 5.098204 6.103649 7.637330 8.658533 8.167787 6.060243 0.000000 2.511802 5.452645 7.718257 5.834580 4.907813 5.239890 6.883626 6.499097 7.855985 4.809354 8.949678 3.421779 3.601154 2.221825 5.811742 1.088737 4.344741 5.438329 7.136016 7.218198 6.693006 6.532480 7.948119 8.863997 9.145277 9.068335 9.824593 2.621193 6.842109 0.000000 1.1084702 0.2603446 0.2227238 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= 189 189 189 189 190 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8256 NPrTT= 41418 LenC2= 7468 LenP2D= 24724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.47D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1043.40384455781 -1043.44398703709 -0.040142479282 -1043.63598693292 -0.191999895823 -1043.64024480643 -0.004257873519 -1043.65450885456 -0.014264048130 -1043.65647456913 -0.001965714564 -1043.65660861661 -0.000134047483 -1043.65663119004 -0.000022573433 -1043.65663392249 -0.000002732448 -1043.65656346268 0.000070459810 -1043.65656380614 -0.000000343453 -1043.65656368028 0.000000125856 -1043.65656393168 -0.000000251397 -1043.65656393845 -0.000000006770 -1043.65656393867 -0.000000000225 -1043.65656393874 -0.000000000066 -1043.65656393875 -0.000000000008 -1043.65656394 17 1.039744694647e+03 -4.857236428085e+03 1.568823288183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25521019e+00 9.59941416e-01 5.54088120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041276565 0.008724203 -0.017234688 -0.003358472 0.001818030 -0.017146284 0.004122084 0.002572319 -0.016466056 -0.001716248 -0.001659758 0.002700348 0.003829012 -0.008958353 -0.007064645 0.002697374 0.006450943 0.014056781 0.004461421 -0.010910644 0.006905534 -0.008630287 -0.002645394 0.010188064 -0.005724048 0.000766183 0.007423345 -0.003901566 -0.015376181 0.003431166 -0.005472118 -0.001222057 0.015879548 -0.002103866 0.008920410 0.005350136 -0.018404591 -0.013549666 -0.001812450 -0.027634410 -0.011532106 0.008611844 -0.000544708 0.005370419 0.002259729 0.005884018 0.009889035 0.003901790 -0.009646981 -0.008013767 -0.003477070 0.000427840 0.000655682 -0.007264434 0.000186099 0.002808874 -0.005291918 -0.000412220 0.009368674 -0.001103086 0.001392687 -0.002648230 0.000300947 0.002517001 -0.002256357 -0.004300697 0.002112074 0.002594839 -0.001262935 0.001942266 0.002104389 0.001016580 0.006270062 -0.000149713 -0.008152075 -0.000098250 0.002542426 0.000000412 -0.000541688 -0.001991400 -0.000525088 0.007039698 0.005032900 0.003736010 0.000511548 0.005099197 0.002948662 0.003519703 0.006195103 0.002390530 0.041276565 0.008556191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.66850001315 -1043.66856297439 -0.000062961237 -1043.66856080168 0.000002172704 -1043.66860842883 -0.000047627143 -1043.66860900981 -0.000000580978 -1043.66860897474 0.000000035068 -1043.66860913959 -0.000000164850 -1043.66860917337 -0.000000033786 -1043.66860917411 -0.000000000733 -1043.66860917429 -0.000000000186 -1043.66860917435 -0.000000000059 -1043.66860917433 0.000000000020 -1043.66860917 12 1.039531410784e+03 -4.815120530181e+03 1.547894952800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -88.119178 -14.038786 -14.000553 -13.999335 -13.996236 -9.995017 -9.970427 -9.959753 -9.946547 -9.938976 -9.933926 -9.933731 -9.930028 -9.927209 -9.924656 -9.919331 -7.720672 -5.742536 -5.738074 -5.731976 -0.917170 -0.883922 -0.846683 -0.814874 -0.791075 -0.711322 -0.705735 -0.678372 -0.663367 -0.614883 -0.600924 -0.578684 -0.558609 -0.534633 -0.508684 -0.490260 -0.474581 -0.431591 -0.430913 -0.426665 -0.425541 -0.417610 -0.404863 -0.393068 -0.391095 -0.383926 -0.367253 -0.354287 -0.348037 -0.340568 -0.329157 -0.323348 -0.315833 -0.315555 -0.311014 -0.297438 -0.242829 -0.239415 -0.227848 -0.202899 -0.187528 -0.173769 -0.069337 -0.051553 -0.012261 -0.005096 0.048923 0.064007 0.074675 0.077631 0.087471 0.092517 0.104959 0.113201 0.118561 0.121163 0.129684 0.136176 0.148302 0.151474 0.159664 0.163188 0.166277 0.174420 0.180829 0.185533 0.191816 0.196596 0.198541 0.213807 0.216074 0.234695 0.237007 0.250906 0.255509 0.256829 0.267799 0.273954 0.283601 0.285411 0.297715 0.305926 0.312671 0.316904 0.323347 0.331272 0.334486 0.347442 0.354098 0.356648 0.366413 0.372237 0.375491 0.392868 0.400662 0.414593 0.423536 0.432319 0.440399 0.445614 0.450937 0.462957 0.487766 0.509660 0.522968 0.533204 0.543239 0.547636 0.563025 0.584311 0.586062 0.606150 0.620739 0.622868 0.639864 0.657440 0.693375 0.702214 0.720247 0.733980 0.748940 0.786681 0.818721 0.823558 0.856468 0.870931 0.884326 0.905138 0.918667 0.925516 0.936742 0.948873 0.970652 0.983130 1.001245 1.026254 1.027752 1.051663 1.075036 1.100977 1.111913 1.136886 1.141369 1.161639 1.177408 1.181946 1.199891 1.220162 1.240475 1.280182 1.331767 1.406500 1.452302 1.502046 1.516734 1.554976 5.088242 5.111998 5.224537 7.425367 22.325122 22.472572 22.485883 22.513109 22.558726 22.571544 22.593084 22.615154 22.662474 22.664077 22.719210 31.495226 31.516880 31.534188 31.574069 191.685942 121.095900 22.046320 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22729 0.97844 1.00673 1.09967 0.83447 1.79874 1.79509 1.80114 0.21012 0.21095 0.21011 0.71248 0.66104 0.73772 0.54879 0.45811 0.65541 1.15913 0.83113 0.81419 0.70848 0.96447 0.95206 1.16998 0.10769 0.07179 0.36634 1.15941 0.83091 0.83403 0.73329 0.90704 0.89706 1.20559 0.05345 0.03856 0.40152 1.15968 0.83039 0.87932 0.73726 1.05047 1.01324 0.88685 0.15845 0.16766 0.21520 1.15975 0.83032 0.88652 0.75155 1.08396 0.91135 0.93590 0.20548 -0.02906 0.24206 1.17429 0.81416 0.73153 0.65110 0.90327 0.80747 0.93323 0.08397 0.10251 0.18605 1.17428 0.81417 0.73236 0.64327 0.85287 0.86011 0.93457 0.06142 0.14068 0.16307 1.17434 0.81418 0.73173 0.62917 0.85118 0.86399 0.91514 0.06981 0.12598 0.18991 1.17434 0.81419 0.73297 0.62159 0.89028 0.83087 0.91083 0.11984 0.09077 0.19505 1.17440 0.81407 0.77223 0.26933 0.86536 0.87457 0.80721 0.01307 0.06844 0.13068 1.17429 0.81432 0.73498 0.68450 0.82456 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0.220257 0.264666 0.218144 0.189665 0.205330 0.216944 0.191746 0.224345 0.226940 0.248161 0.245014 0.267450 0.00000 -1.68596022e+00 9.47995855e-01 6.09252000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2853 2.4096 1.5486 5.1544 -105.5610 -95.6014 -104.3075 4.1844 7.9927 2.8935 -3.7377 6.2219 -2.4842 4.1844 7.9927 2.8935 -114.4914 -42.5882 33.4812 -11.5763 0.8966 14.4913 -18.2442 -14.5380 21.1341 7.7610 -5015.6294 -1062.3751 -432.7557 -136.7694 191.1155 -197.4176 -90.8519 54.4028 -137.6999 -932.0992 -960.7498 -238.7004 -32.8551 30.3691 -68.9492 0 -1043.6686092 4.342E-9 6.873E-5 -2.77889,4.625844,-1.846954,3.1109676,5.9423835,2.1512549 C01 [X(C11H14N4S1)] -1.6859602 0.9479959 0.609252 @ -0.000139629 0.000078945 -0.000036890 0.000127028 0.000103388 -0.000077031 0.000027644 -0.000015935 0.000084033 0.000100715 0.000027607 0.000009952 0.000099317 0.000080239 0.000063891 -0.000070588 -0.000033567 -0.000057258 -0.000133063 -0.000044704 0.000090204 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AuxInfo=1/0/N:11,14,8,9,6,7,16,15,12,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:30SNNN2N2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s5s12;s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000216793 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.20949999999988 0 1 AuxInfo=1/0/N:11,14,8,9,6,7,16,15,12,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:30SNNN2N2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s5s12;s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2808.inp" -scrdir="/scratch/" chk=000216793-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 000216793 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000294 0.000102 0.036847 0.013355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.715072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.0255432710 196 452 196 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.20949999999988 AuxInfo=1/0/N:11,14,8,9,6,7,16,15,12,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:30SNNN2N2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s5s12;s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202130 0.000000 7.836343 2.889906 0.000000 4.531529 2.348824 4.773953 0.000000 2.780340 4.232706 6.872163 2.436478 0.000000 5.596721 1.476865 2.496528 3.716782 5.254465 0.000000 6.509827 1.482324 2.476291 2.780685 5.103379 2.478981 0.000000 6.784117 2.483857 1.478164 4.506214 6.223998 1.547071 2.884792 0.000000 7.534323 2.495617 1.483827 3.785802 6.093113 2.912155 1.538287 2.429048 0.000000 4.043257 1.385003 4.168801 1.378594 2.853249 2.536821 2.495275 3.602907 3.574771 0.000000 9.083190 4.303917 1.475978 5.996491 8.075568 3.823746 3.809790 2.455524 2.463357 5.504596 0.000000 2.694331 2.508877 5.227508 2.438934 2.491050 3.092729 3.842503 4.340223 4.889908 1.450092 6.547908 0.000000 1.814646 3.737582 6.453545 2.723127 1.357544 4.474151 4.907585 5.600203 5.940105 2.425540 7.716049 1.431907 0.000000 2.669331 3.235091 5.655800 3.845091 3.698610 3.209851 4.668319 4.565915 5.665037 2.664427 6.962099 1.452809 2.392328 0.000000 3.990149 3.596758 6.074015 1.358442 1.363437 4.856511 4.136476 5.685783 5.092186 2.359767 7.247895 2.748526 2.271688 4.173194 0.000000 1.801800 4.563867 6.993911 4.761741 3.873825 4.553776 5.987798 5.837470 6.988716 3.790135 8.259079 2.368953 2.541844 1.379408 4.730642 0.000000 4.875848 2.121174 3.425430 3.950307 4.985654 1.099224 3.417232 2.158763 3.868462 2.645813 4.607097 2.678620 4.016859 2.483700 4.868728 3.723232 0.000000 6.124049 2.127787 2.793687 4.429165 5.977043 1.108736 2.816466 2.177450 3.375479 3.242322 4.116879 3.700356 5.128536 3.553053 5.591738 4.884693 1.800657 0.000000 7.026451 2.108544 2.742812 3.612102 5.835418 2.773803 1.108480 3.307612 2.165699 3.197536 4.077598 4.384549 5.536440 4.989433 4.930418 6.328253 3.788839 2.656051 0.000000 6.480226 2.100524 3.433104 2.258601 4.673539 3.402352 1.099670 3.857284 2.183263 2.537639 4.633785 3.958988 4.758656 5.026367 3.529512 6.244933 4.203121 3.805475 1.808873 0.000000 7.326842 3.425550 2.114313 5.536141 7.100222 2.169323 3.879178 1.106302 3.386382 4.521552 2.656200 5.046549 6.343870 4.985636 6.677732 6.186563 2.508626 2.449869 4.112587 4.902511 0.000000 6.554579 2.798260 2.160562 4.344947 5.883988 2.181259 3.316198 1.121747 2.728342 3.590149 2.785630 4.277776 5.357754 4.657616 5.386166 5.817035 2.427804 3.092307 4.012760 4.088270 1.800155 0.000000 7.368658 2.812558 2.164752 3.554983 5.742660 3.341272 2.180539 2.731680 1.119666 3.564552 2.791776 4.864491 5.733316 5.791097 4.725967 7.027641 4.090849 4.069056 3.089569 2.472113 3.741832 2.551200 0.000000 8.504863 3.438354 2.116490 4.505466 6.902715 3.904257 2.167608 3.383096 1.105783 4.482612 2.666090 5.853990 6.860470 6.659570 5.789759 7.992566 4.914560 4.183414 2.456545 2.546318 4.212824 3.738411 1.800273 0.000000 9.091416 4.626975 2.176923 6.018741 7.981067 4.247819 4.241458 2.789637 2.803179 5.648656 1.119220 6.672864 7.713117 7.188737 7.165878 8.417545 4.880431 4.775075 4.747486 4.924697 3.071742 2.653906 2.668446 3.093773 0.000000 9.479730 4.890655 2.120879 6.794529 8.759169 4.097595 4.591265 2.700139 3.414016 6.130567 1.104832 7.019064 8.258238 7.222178 8.041422 8.488344 4.767620 4.235925 4.723940 5.519152 2.424245 3.147200 3.805007 3.664056 1.800317 0.000000 9.883261 4.891651 2.118816 6.457250 8.685049 4.609469 4.083489 3.405553 2.697942 6.113889 1.104505 7.276026 8.426022 7.771292 7.736855 9.102919 5.502525 4.779748 4.210022 4.794356 3.659382 3.793593 3.137563 2.424701 1.799441 1.787511 0.000000 3.711570 3.173070 5.237001 4.399133 4.683990 2.743774 4.553863 4.134472 5.481983 3.074247 6.532289 2.261308 3.429638 1.090842 4.975729 2.160285 2.037736 2.820938 4.695572 5.117276 4.379917 4.443400 5.777468 6.452467 6.887790 6.663656 7.343095 0.000000 4.865652 4.436995 6.694754 2.089163 2.094758 5.771128 4.698363 6.472943 5.552385 3.331777 7.780979 3.841781 3.263561 5.263190 1.094001 5.770561 5.873016 6.505013 5.501667 3.898382 7.511333 6.129577 5.098204 6.103649 7.637330 8.658533 8.167787 6.060243 0.000000 2.511801 5.452645 7.718258 5.834581 4.907813 5.239891 6.883627 6.499098 7.855986 4.809354 8.949678 3.421779 3.601154 2.221825 5.811743 1.088738 4.344741 5.438330 7.136015 7.218199 6.693007 6.532480 7.948119 8.863996 9.145277 9.068335 9.824594 2.621193 6.842109 0.000000 C11H14N4S 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 0 220.20949999999988 AuxInfo=1/0/N:11,14,8,9,6,7,16,15,12,10,13,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:30SNNN2N2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s3;s10;s1s5s12;s12;s4s5;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1084701 0.2603446 0.2227238 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= 8256 NPrTT= 41418 LenC2= 7468 LenP2D= 24724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.47D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1043.41781963865 -1043.44282003693 -0.025000398272 -1043.64274089376 -0.199920856839 -1043.64737730423 -0.004636410467 -1043.66523622356 -0.017858919330 -1043.66830512277 -0.003068899211 -1043.66849270974 -0.000187586970 -1043.66852227137 -0.000029561629 -1043.66852640427 -0.000004132897 -1043.66863686367 -0.000110459401 -1043.66863717629 -0.000000312618 -1043.66863706102 0.000000115264 -1043.66863725758 -0.000000196554 -1043.66863727206 -0.000000014485 -1043.66863727309 -0.000000001025 -1043.66863727316 -0.000000000076 -1043.66863727318 -0.000000000021 -1043.66863727 17 1.039531219068e+03 -4.815119986906e+03 1.547894587293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202015. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 5.47D+02 1.36D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 2.42D+02 2.41D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 1.32D+00 1.10D-01. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 2.11D-03 1.08D-02. 59 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 5.64D-07 1.06D-04. 8 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 7.66D-11 7.68D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 7.33D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.184 9.550 170.467 14.109 -7.904 94.146 435.814 23.773 358.099 59.234 -30.050 163.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1819.100S 2017-11-21T23:58:48.000+01:00 -88.11918 -14.03880 -14.00054 -13.99935 -13.99625 -9.99504 -9.97043 -9.95976 -9.94655 -9.93898 -9.93392 -9.93374 -9.93003 -9.92721 -9.92466 -9.91933 -7.72068 -5.74254 -5.73808 -5.73198 -0.91718 -0.88393 -0.84668 -0.81488 -0.79108 -0.71132 -0.70574 -0.67837 -0.66337 -0.61489 -0.60092 -0.57869 -0.55861 -0.53464 -0.50868 -0.49027 -0.47459 -0.43159 -0.43091 -0.42666 -0.42554 -0.41761 -0.40487 -0.39307 -0.39110 -0.38393 -0.36725 -0.35429 -0.34804 -0.34056 -0.32916 -0.32335 -0.31583 -0.31556 -0.31101 -0.29745 -0.24284 -0.23942 -0.22785 -0.20291 -0.18753 -0.17376 -0.06934 -0.05156 -0.01227 -0.00510 0.04892 0.06401 0.07467 0.07762 0.08747 0.09251 0.10495 0.11320 0.11855 0.12116 0.12968 0.13618 0.14830 0.15146 0.15966 0.16318 0.16625 0.17441 0.18082 0.18549 0.19181 0.19658 0.19852 0.21378 0.21604 0.23468 0.23699 0.25087 0.25550 0.25679 0.26777 0.27391 0.28356 0.28541 0.29770 0.30592 0.31262 0.31689 0.32335 0.33128 0.33449 0.34743 0.35409 0.35662 0.36639 0.37220 0.37547 0.39286 0.40065 0.41458 0.42354 0.43231 0.44039 0.44559 0.45094 0.46295 0.48774 0.50964 0.52295 0.53318 0.54322 0.54762 0.56302 0.58431 0.58605 0.60616 0.62073 0.62287 0.63984 0.65742 0.69335 0.70223 0.72023 0.73393 0.74892 0.78666 0.81871 0.82354 0.85646 0.87090 0.88429 0.90510 0.91868 0.92551 0.93673 0.94887 0.97062 0.98309 1.00125 1.02625 1.02778 1.05166 1.07500 1.10097 1.11186 1.13687 1.14137 1.16164 1.17739 1.18194 1.19987 1.22015 1.24046 1.28017 1.33175 1.40649 1.45228 1.50205 1.51673 1.55495 5.08823 5.11200 5.22452 7.42535 22.32511 22.47257 22.48588 22.51310 22.55873 22.57155 22.59307 22.61515 22.66247 22.66408 22.71920 31.49521 31.51689 31.53418 31.57406 191.68594 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 S N N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.312611 -0.145182 -0.060899 -0.098243 0.022202 -0.387482 -0.376604 -0.365291 -0.380685 0.209936 -0.613566 0.299288 -0.444937 -0.148697 -0.400247 -0.590642 0.226023 0.223965 0.220217 0.264684 0.218116 0.189614 0.205292 0.216922 0.191754 0.224341 0.226955 0.248076 0.245021 0.267459 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 S N N N N C C C C C C C C C C C 0.312611 -0.145182 -0.060899 -0.098243 0.022202 0.062506 0.108297 0.042439 0.041529 0.209936 0.029483 0.299288 -0.444937 0.099380 -0.155226 -0.323184 0.00000 1.58190073e+00 -1.26158782e+00 1.34385971e-01 2.34184374e+02 9.54977033e+00 1.70466667e+02 1.41094976e+01 -7.90411723e+00 9.41455661e+01 -2.2334 -0.0013 -0.0010 -0.0002 4.2937 11.4438 23.1248 57.2839 85.6713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1071 57.2790 85.6670 145.3113 166.6761 196.0954 201.7298 234.6501 251.5313 288.9865 318.4318 329.6210 361.2744 392.1346 413.6660 452.1519 470.9495 491.8599 541.6301 569.6302 581.9361 610.8660 626.1009 681.5340 698.0975 737.3288 752.8573 784.3291 804.0342 840.6908 845.2756 881.1611 923.0779 931.4174 961.2117 1000.7354 1048.9820 1059.0637 1063.7702 1083.7272 1095.1395 1119.8325 1131.1783 1148.1959 1165.7362 1193.5688 1203.4194 1226.0536 1257.1250 1272.2112 1291.6732 1296.7546 1320.1071 1335.0481 1343.1328 1350.9438 1360.0671 1370.7366 1386.5057 1432.3242 1432.9564 1448.4377 1456.4984 1457.4070 1463.7009 1475.6259 1481.8418 1488.3679 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