Gaussian 09 GINC-KIMIK2027 CBGUSER 000290819 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,15,9,8,6,7,14,17,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:32N2N2NNNC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s7;s6;s6;s8s10;s8s11;s2s3s7;s4s8;s9;s1s2s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24539.inp" -scrdir="/scratch/" chk=000290819.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 000290819 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 15 15 16 16 16 9 17 14 17 14 27 28 15 29 30 17 31 32 7 10 11 9 14 12 13 15 16 12 18 13 19 20 21 22 23 24 25 26 1.3609 1.3898 1.3788 1.3812 1.3853 1.0072 1.0098 1.4881 1.0165 1.0166 1.3838 1.0088 1.0082 1.4689 1.4047 1.4047 1.4125 1.426 1.4021 1.4022 1.5114 1.4912 1.3958 1.089 1.3956 1.0894 1.0892 1.0893 1.1144 1.1145 1.1004 1.1006 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 14 14 27 15 15 29 17 17 31 7 7 10 6 6 9 12 12 13 1 1 7 6 6 12 6 6 13 8 8 10 8 8 11 2 2 3 4 4 4 8 8 22 9 9 9 24 24 25 1 1 2 1 2 3 3 3 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 27 28 28 29 30 30 31 32 32 10 11 11 9 14 14 13 15 15 7 16 16 12 18 18 13 19 19 10 20 20 11 21 21 3 7 7 8 22 23 22 23 23 24 25 26 25 26 26 2 5 5 117.0422 116.0536 119.6955 119.1449 116.9433 110.3532 110.3549 106.6257 118.9415 119.1763 117.7028 120.1952 120.2585 119.5446 121.5114 121.1287 117.3571 119.5025 120.2526 120.2359 122.0746 116.3614 121.5628 120.1223 119.665 120.2127 120.1304 119.5904 120.2791 120.3523 119.9802 119.6674 120.3478 119.9887 119.6635 115.7018 122.0823 122.1733 113.4835 108.0414 108.0498 110.8314 110.8039 105.2455 111.074 111.0512 112.168 107.233 107.4843 107.6031 125.3377 117.2506 117.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 17 17 14 14 27 27 28 28 29 29 29 30 30 30 31 31 32 32 10 10 11 11 7 7 11 11 7 7 10 10 6 6 14 14 6 6 9 9 13 13 15 15 12 12 15 15 12 12 12 13 13 13 1 1 1 7 7 7 6 6 18 18 6 6 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 17 17 14 14 17 17 14 14 14 14 15 15 15 15 15 15 17 17 17 17 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 13 7 16 2 5 3 7 1 5 2 7 2 7 8 22 23 8 22 23 1 2 1 2 9 14 9 14 12 18 12 18 13 19 13 19 1 16 1 16 2 3 2 3 10 20 10 20 11 21 11 21 4 22 23 4 22 23 24 25 26 24 25 26 8 20 8 20 8 21 8 21 0.8813 -179.5057 -2.2236 175.4447 -176.7228 0.9507 1.3011 -176.3647 -166.7563 15.5725 -10.5181 171.8107 58.7589 -64.5599 -177.9514 -58.83 177.8511 64.4596 12.5454 -169.5964 169.061 -13.0808 79.7714 -100.8494 -100.7085 78.6707 179.6368 -0.3147 0.1132 -179.8383 -179.6116 0.515 -0.0883 -179.9617 -179.4544 0.9526 1.144 -178.4491 178.48 -3.9967 -2.1159 175.4074 0.089 179.9344 179.0008 -1.1538 -0.0639 179.9845 -178.9759 1.0725 -89.9073 31.8688 148.3263 88.9965 -149.2275 -32.77 119.0232 -121.7337 -1.2872 -61.3616 57.8814 178.3279 -0.1143 -179.9602 179.837 -0.0088 0.0642 -179.984 179.9367 -0.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7865 LenP2D= 26017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00494 0.00530 0.00579 0.00772 0.01458 0.01514 0.01615 0.01725 0.01796 0.01844 0.01895 0.01906 0.01961 0.02043 0.02074 0.02090 0.02103 0.02107 0.02116 0.02124 0.02214 0.02993 0.03138 0.04591 0.05115 0.06373 0.06886 0.07483 0.10308 0.13468 0.14831 0.15645 0.15971 0.15987 0.15999 0.16000 0.16004 0.16005 0.16014 0.16041 0.16114 0.16147 0.16325 0.21981 0.22240 0.22967 0.23431 0.24215 0.24824 0.24970 0.24996 0.25006 0.25053 0.25756 0.26793 0.27226 0.31216 0.32133 0.32171 0.32863 0.33295 0.33370 0.33520 0.33774 0.34887 0.34901 0.34920 0.35076 0.36403 0.40977 0.41556 0.41661 0.42848 0.44644 0.44896 0.45047 0.45388 0.45612 0.46057 0.46212 0.46249 0.46391 0.46688 0.47592 0.48245 0.48464 0.50362 0.50921 0.52926 RFO step: Lambda=-9.78795756D-09. 1 2 3 0.00115516 0.00000125 0.00000000 0.00000116 0.00000011 0.00000011 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 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 2.59280 2.59200 2.58237 2.58578 2.60773 1.92074 1.92258 2.80665 1.93948 1.93960 2.60383 1.91963 1.91932 2.82005 2.68987 2.69168 2.68826 2.72715 2.68250 2.68061 2.89430 2.86268 2.66489 2.07126 2.66845 2.07233 2.07507 2.07489 2.08997 2.08973 2.09151 2.08218 2.08250 2.03341 2.02801 2.11501 2.05664 2.10960 1.97806 1.97616 1.93390 2.07276 2.08353 2.12690 2.11875 2.11207 2.05231 2.15528 2.10846 2.01942 2.05688 2.11059 2.11482 2.13808 2.00392 2.14112 2.11409 2.07618 2.09278 2.11323 2.07957 2.09013 2.11525 2.08341 2.08446 2.11456 2.08333 2.08527 2.01726 2.14026 2.12551 2.00723 1.87397 1.87841 1.91911 1.91571 1.86351 1.93023 1.95711 1.90264 1.88259 1.87061 1.91868 2.20716 2.03690 2.03912 -0.00176 3.12760 0.00096 -3.13852 3.11285 -0.00947 0.00458 -3.13912 -3.09005 0.03245 -0.01465 3.10785 1.14250 -0.99936 -2.99987 -1.07939 3.06194 1.06143 0.00206 -3.13763 -3.13902 0.00447 1.03804 -2.09448 -2.11607 1.03460 3.13765 0.01328 0.00816 -3.11621 -3.13357 0.03204 -0.00403 -3.12160 -3.13568 0.01910 -0.00274 -3.13115 -3.14130 0.02074 0.00870 -3.11245 -0.00615 3.12268 3.09041 -0.06394 0.01029 -3.13771 -3.08616 0.04903 -1.43957 0.67790 2.72293 1.65549 -2.51023 -0.46519 1.49221 -2.68891 -0.56018 -1.66163 0.44044 2.56917 -0.00311 -3.13193 3.12110 -0.00772 -0.00527 -3.14046 3.11216 -0.02302 0.00000 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-0.00012 -0.00014 0.00001 0.00007 0.00014 -0.00015 -0.00029 0.00008 -0.00006 0.00018 0.00018 0.00017 0.00017 0.00017 0.00017 0.00008 0.00002 0.00005 0.00000 0.00007 0.00003 0.00006 0.00001 -0.00005 0.00002 -0.00004 0.00004 0.00010 0.00010 0.00009 0.00008 0.00007 0.00022 0.00011 0.00026 -0.00005 0.00011 -0.00009 0.00007 0.00005 0.00004 0.00007 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00042 0.00043 0.00040 0.00044 0.00045 0.00042 -0.00218 -0.00209 -0.00220 -0.00232 -0.00223 -0.00234 -0.00003 -0.00002 -0.00011 -0.00010 -0.00007 -0.00006 -0.00006 -0.00005 0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00010 -0.00008 -0.00003 0.00000 -0.00001 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-0.00001 -0.00009 -0.00010 0.00117 0.00118 0.00112 0.00126 0.00127 0.00122 -0.00297 -0.00271 -0.00282 -0.00321 -0.00295 -0.00306 -0.00007 -0.00002 -0.00009 -0.00004 0.00000 0.00002 0.00000 0.00002 2.59284 2.59196 2.58237 2.58582 2.60772 1.92074 1.92258 2.80664 1.93948 1.93960 2.60384 1.91963 1.91932 2.82008 2.68988 2.69166 2.68824 2.72716 2.68250 2.68059 2.89431 2.86265 2.66488 2.07125 2.66848 2.07233 2.07507 2.07489 2.08998 2.08973 2.09147 2.08215 2.08255 2.03344 2.02799 2.11504 2.05666 2.10959 1.97809 1.97614 1.93389 2.07279 2.08352 2.12687 2.11875 2.11205 2.05232 2.15540 2.10834 2.01941 2.05689 2.11058 2.11482 2.13806 2.00380 2.14126 2.11408 2.07618 2.09280 2.11323 2.07958 2.09014 2.11524 2.08341 2.08446 2.11455 2.08333 2.08528 2.01728 2.14028 2.12546 2.00726 1.87396 1.87845 1.91913 1.91567 1.86348 1.93015 1.95721 1.90269 1.88280 1.87050 1.91852 2.20716 2.03694 2.03908 -0.00179 3.12734 0.00088 -3.13857 3.11287 -0.00950 0.00468 -3.13905 -3.09057 0.03197 -0.01448 3.10806 1.14297 -0.99892 -2.99940 -1.07890 3.06240 1.06191 0.00235 -3.13732 -3.13918 0.00433 1.03838 -2.09413 -2.11594 1.03472 3.13751 0.01316 0.00823 -3.11612 -3.13340 0.03221 -0.00407 -3.12164 -3.13559 0.01944 -0.00265 -3.13081 -3.14136 0.02064 0.00863 -3.11256 -0.00612 3.12267 3.09053 -0.06387 0.01029 -3.13772 -3.08625 0.04893 -1.43840 0.67908 2.72406 1.65675 -2.50895 -0.46398 1.48924 -2.69162 -0.56300 -1.66484 0.43749 2.56611 -0.00318 -3.13195 3.12101 -0.00776 -0.00527 -3.14044 3.11216 -0.02301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.006630 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.465650e-08 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 15 15 16 16 16 9 17 14 17 14 27 28 15 29 30 17 31 32 7 10 11 9 14 12 13 15 16 12 18 13 19 20 21 22 23 24 25 26 1.3721 1.3716 1.3665 1.3683 1.3799 1.0164 1.0174 1.4852 1.0263 1.0264 1.3779 1.0158 1.0157 1.4923 1.4234 1.4244 1.4226 1.4431 1.4195 1.4185 1.5316 1.5149 1.4102 1.0961 1.4121 1.0966 1.0981 1.098 1.106 1.1058 1.1068 1.1018 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 14 14 27 15 15 29 17 17 31 7 7 10 6 6 9 12 12 13 1 1 7 6 6 12 6 6 13 8 8 10 8 8 11 2 2 3 4 4 4 8 8 22 9 9 9 24 24 25 1 1 2 1 2 3 3 3 4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 27 28 28 29 30 30 31 32 32 10 11 11 9 14 14 13 15 15 7 16 16 12 18 18 13 19 19 10 20 20 11 21 21 3 7 7 8 22 23 22 23 23 24 25 26 25 26 26 2 5 5 116.506 116.1962 121.1813 117.8368 120.8713 113.3347 113.2257 110.8045 118.7603 119.3774 121.8623 121.3952 121.0126 117.5884 123.4884 120.8057 115.704 117.8503 120.9281 121.1701 122.503 114.8161 122.6771 121.1284 118.9565 119.9077 121.0792 119.1508 119.7557 121.1946 119.3707 119.4307 121.1556 119.3663 119.4771 115.5802 122.6277 121.7826 115.0057 107.3707 107.6251 109.9571 109.7621 106.7713 110.5942 112.1343 109.0132 107.8647 107.178 109.9325 126.4609 116.706 116.8329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 17 17 9 9 17 17 14 14 27 27 28 28 29 29 29 30 30 30 31 31 32 32 10 10 11 11 7 7 11 11 7 7 10 10 6 6 14 14 6 6 9 9 13 13 15 15 12 12 15 15 12 12 12 13 13 13 1 1 1 7 7 7 6 6 18 18 6 6 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 9 9 17 17 14 14 17 17 14 14 14 14 15 15 15 15 15 15 17 17 17 17 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 7 16 2 5 3 7 1 5 2 7 2 7 8 22 23 8 22 23 1 2 1 2 9 14 9 14 12 18 12 18 13 19 13 19 1 16 1 16 2 3 2 3 10 20 10 20 11 21 11 21 4 22 23 4 22 23 24 25 26 24 25 26 8 20 8 20 8 21 8 -0.101 179.1985 0.0552 -179.8241 178.3532 -0.5428 0.2625 -179.8584 -177.0468 1.8594 -0.8395 178.0667 65.4604 -57.2589 -171.8799 -61.8443 175.4365 60.8154 0.1183 -179.7729 -179.8525 0.2564 59.4751 -120.0046 -121.2419 59.2784 179.7742 0.7608 0.4675 -178.5459 -179.5403 1.8358 -0.2309 -178.8548 -179.6612 1.0942 -0.1572 -179.4018 -179.9832 1.1883 0.4984 -178.3302 -0.3523 178.9165 177.0676 -3.6636 0.5893 -179.7776 -176.824 2.809 -82.4813 38.8408 156.0126 94.8525 -143.8254 -26.6536 85.4975 -154.063 -32.0957 -95.2044 25.2351 147.2024 -0.1781 -179.4465 178.826 -0.4425 -0.3022 -179.9348 178.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,8,6,7,14,17,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:32N2N2NNNC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s7;s6;s6;s8s10;s8s11;s2s3s7;s4s8;s9;s1s2s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461717 0.000000 4.175527 2.340306 0.000000 8.473386 8.874525 7.518285 0.000000 2.368057 2.362250 4.702515 10.585547 0.000000 3.769940 3.794180 2.925452 5.087459 5.593190 0.000000 2.426604 2.454249 2.460944 6.514288 4.125021 1.468889 0.000000 6.495511 6.510195 5.027685 2.508195 8.401604 2.809221 4.278091 0.000000 1.360870 2.809098 3.713820 7.113459 3.596711 2.514250 1.412451 5.162859 0.000000 4.547053 4.682753 3.753713 4.578970 6.387488 1.404692 2.491243 2.427330 3.300606 0.000000 4.670328 4.574302 3.378066 4.572788 6.444273 1.404733 2.492069 2.427220 3.458659 2.427432 0.000000 5.879668 5.985848 4.732375 3.350327 7.766831 2.426760 3.771296 1.402123 4.581491 1.395761 2.797867 0.000000 5.975346 5.901375 4.440590 3.342299 7.813404 2.426781 3.771786 1.402190 4.696472 2.797993 1.395630 2.422496 0.000000 2.792804 1.378845 1.385295 7.558506 3.600460 2.521264 1.425993 5.157612 2.424791 3.464818 3.297159 4.696809 4.574577 0.000000 7.982204 8.001692 6.396594 1.488095 9.912721 4.320454 5.789342 1.511357 6.638250 3.811811 3.811559 2.526939 2.526785 6.639169 0.000000 2.424451 4.299421 4.990466 6.545899 4.790710 2.960886 2.534523 5.035219 1.491234 3.444222 3.741796 4.482739 4.714994 3.814282 6.378542 0.000000 1.389826 1.381227 3.588795 9.217284 1.383785 4.211932 2.743164 7.020967 2.345931 5.056838 5.076277 6.422174 6.437370 2.341358 8.532253 3.697849 0.000000 4.362801 4.594007 4.012848 5.388784 6.091731 2.161742 2.701848 3.414842 3.281057 1.088959 3.413470 2.159553 3.886947 3.568996 4.685155 3.471763 4.857372 0.000000 4.586059 4.395193 3.369612 5.379755 6.195595 2.161352 2.702062 3.415637 3.556201 3.413382 1.089413 3.887271 2.160517 3.274734 4.685927 3.978453 4.891823 4.311202 0.000000 6.614339 6.770446 5.557369 3.421963 8.475780 3.411814 4.643418 2.163018 5.359428 2.153955 3.887081 1.089218 3.411109 5.534299 2.732036 5.166539 7.174579 2.482868 4.976482 0.000000 6.765006 6.637284 5.111219 3.407533 8.551609 3.411833 4.644095 2.163204 5.533482 3.887250 2.153830 3.411194 1.089260 5.349144 2.731907 5.521769 7.198738 4.976201 2.484013 4.313531 0.000000 8.495022 8.406648 6.731562 2.117459 10.352161 4.835474 6.277778 2.173509 7.171887 4.063478 4.563991 2.691194 3.398909 7.049428 1.114443 6.966350 8.989069 4.764055 5.511878 2.489810 3.725036 0.000000 8.545150 8.360288 6.579015 2.117582 10.377176 4.835024 6.277501 2.173175 7.227872 4.561535 4.065348 3.395711 2.694377 6.987501 1.114462 7.082072 8.996455 5.507111 4.768789 3.719829 2.496804 1.771212 0.000000 3.156257 4.822467 5.264368 6.057666 5.447496 2.950525 2.866228 4.663201 2.148189 2.953204 3.903078 3.898215 4.658088 4.198783 5.930546 1.100390 4.342246 2.811388 4.410175 4.405407 5.565773 6.393482 6.759737 0.000000 3.172303 4.814977 5.196818 5.955655 5.501344 2.916745 2.843275 4.629680 2.148041 3.569450 3.280513 4.376056 4.144555 4.169843 5.897844 1.100568 4.358315 3.904124 3.421166 5.162142 4.809140 6.624851 6.520606 1.771914 0.000000 2.519452 4.799110 5.860716 7.437952 4.747938 4.051634 3.457127 6.089953 2.163338 4.498512 4.794125 5.522435 5.765552 4.587436 7.387697 1.102512 3.907266 4.404561 4.924280 6.135699 6.521047 7.979009 8.109079 1.776341 1.777834 0.000000 4.784389 3.253750 1.007203 6.733199 5.597997 2.602278 2.678856 4.234214 4.069039 3.244395 2.932895 4.008534 3.761014 2.077477 5.529913 5.152067 4.405700 3.650608 3.149986 4.815818 4.446832 5.813047 5.684193 5.274263 5.260412 6.127967 0.000000 4.732197 2.508533 1.009783 8.431759 4.770771 3.926104 3.360446 5.933057 4.497971 4.669114 4.353792 5.624197 5.365470 2.073943 7.247821 5.858360 3.880525 4.824671 4.270575 6.385448 5.976565 7.518222 7.372029 6.151587 6.125127 6.661000 1.719242 0.000000 8.199921 8.800226 7.633200 1.016521 10.374712 5.022087 6.390726 2.726187 6.851267 4.335037 4.761457 3.154106 3.717879 7.530328 2.073639 6.154856 9.032196 4.998924 5.645990 3.041185 4.017835 2.438360 2.971924 5.540436 5.658995 6.987871 6.896724 8.569043 0.000000 8.249121 8.760691 7.510758 1.016551 10.399023 5.022900 6.391749 2.726737 6.906603 4.770412 4.326772 3.728531 3.142843 7.478176 2.073681 6.276705 9.040284 5.659151 4.985689 4.035353 3.018896 2.971846 2.437879 5.928516 5.547938 7.125835 6.798019 8.452244 1.630339 0.000000 2.543283 3.270947 5.592816 11.000399 1.008803 6.147195 4.697380 8.938923 3.894189 6.925439 6.985262 8.299463 8.349301 4.404293 10.442729 4.851223 2.069688 6.609657 6.718660 8.994419 9.075994 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5.571151 4.789802 3.775305 2.474685 1.775343 0.000000 2.927846 4.817314 5.524221 6.967626 5.175449 3.514875 3.142134 5.463135 2.167779 3.308840 4.749719 4.417283 5.579679 4.380262 6.751850 1.106779 4.169324 2.734546 5.292058 4.752624 6.578676 7.080439 7.597590 0.000000 3.340374 4.872319 5.150845 5.792975 5.655621 2.699471 2.746645 4.413102 2.183270 2.847947 3.542803 3.751221 4.305430 4.153110 5.688175 1.101843 4.479964 2.908555 4.021403 4.355950 5.184210 6.253321 6.430901 1.785281 0.000000 2.537571 4.742739 5.793966 7.575448 4.732993 4.040358 3.405367 6.177299 2.144057 4.361478 4.966397 5.450064 5.948136 4.528380 7.488150 1.102012 3.879153 4.135732 5.187689 5.996789 6.782965 8.033290 8.209870 1.777593 1.804547 0.000000 4.800685 3.263032 1.016410 6.783062 5.589396 2.598334 2.690319 4.281510 4.085669 3.545130 2.574647 4.270796 3.507031 2.095168 5.617158 5.217088 4.405450 4.109080 2.551520 5.194460 4.054121 6.000439 5.696936 5.669357 5.136540 6.075103 0.000000 4.699385 2.467668 1.017388 8.527726 4.696772 3.953180 3.370343 6.030170 4.487481 4.977861 4.104466 5.910377 5.196371 2.061673 7.385168 5.894296 3.828766 5.302244 3.775504 6.794100 5.663714 7.755027 7.440796 6.371134 6.091360 6.583342 1.769001 0.000000 8.487695 9.045311 7.855598 1.026330 10.636753 5.232235 6.624467 2.859293 7.123091 4.450286 4.995219 3.225808 3.943303 7.777726 2.113479 6.466023 9.287199 5.078462 5.897693 3.020323 4.272778 2.421416 2.987138 6.506156 5.480193 7.223973 7.101412 8.820735 0.000000 8.530939 8.898967 7.602225 1.026391 10.579225 5.187418 6.575892 2.831803 7.186520 4.847993 4.525404 3.774681 3.352615 7.621440 2.112264 6.680520 9.231589 5.712049 5.200568 4.029057 3.286883 2.986265 2.445550 6.991606 5.619793 7.357624 6.832775 8.531048 1.689714 0.000000 2.505548 3.260408 5.568704 11.138151 1.015826 6.173748 4.697057 9.040778 3.869216 6.945614 7.081042 8.342120 8.457105 4.384393 10.562322 4.807330 2.068187 6.599953 6.850690 9.019262 9.207234 11.015658 11.060933 5.147639 5.773148 4.567566 6.453816 5.675191 10.991504 10.988204 0.000000 3.265956 2.516316 4.733741 11.331376 1.015659 6.178678 4.712180 9.032251 4.400974 7.101708 6.923352 8.466429 8.318934 3.873534 10.559987 5.691652 2.074411 6.888072 6.565830 9.224109 8.982385 10.994726 10.920451 6.098937 6.524888 5.709223 5.723494 4.546592 11.319455 11.208649 1.775592 0.000000 1.2425424 0.2226299 0.1995844 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= 193 193 193 193 194 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7830 LenP2D= 25834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.43D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -738.770084964652 -738.856610198922 -0.086525234271 -739.067364116642 -0.210753917720 -739.072802868110 -0.005438751468 -739.081165795602 -0.008362927492 -739.083001441592 -0.001835645990 -739.083055463755 -0.000054022163 -739.083066535574 -0.000011071819 -739.082985460729 0.000081074845 -739.082985315431 0.000000145298 -739.082985783122 -0.000000467691 -739.082985845148 -0.000000062026 -739.082985874371 -0.000000029223 -739.082985874689 -0.000000000317 -739.082985874791 -0.000000000103 -739.082985874815 -0.000000000023 -739.082985875 16 7.358968133529e+02 -4.000485444444e+03 1.385567191958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05347893e-01 4.24798351e-01 5.65017652e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019733354 0.006078292 -0.000565712 -0.001233532 -0.008117038 -0.000053275 -0.000001108 -0.005538961 -0.004932018 0.002325677 0.006263990 -0.000885869 0.007086598 -0.000226121 0.005290287 -0.005675823 0.001431204 0.000091318 -0.005716139 0.001047154 -0.000293180 0.012784070 0.005343937 -0.000725987 -0.010164818 0.005698693 -0.000467152 -0.000690219 -0.002117476 -0.005990006 -0.001419486 0.000689458 0.006870014 0.001373456 -0.001069197 -0.006403178 0.001485530 0.000985894 0.006378232 -0.015486326 0.002577250 0.004284115 0.012417192 0.009125010 -0.001387339 0.005258383 -0.013588396 0.000000757 0.014530882 0.001282139 -0.002925638 -0.003171017 -0.000285278 -0.003656832 -0.002868013 0.000516511 0.003246727 0.003666947 0.000384659 -0.004468827 0.003610373 0.001572600 0.004176186 -0.002104231 -0.003653946 0.003516620 -0.001966291 -0.004583437 -0.002244007 0.003467400 -0.000016250 -0.001732368 0.003860883 0.000334125 0.001727677 -0.003236072 0.003950356 0.000039811 0.011088307 -0.000963532 0.000981198 -0.008947066 0.003201321 0.001066177 0.000533477 -0.007303817 -0.011726704 0.000380727 -0.003319603 0.013344503 0.000325785 -0.009359548 -0.001670703 -0.001782193 0.009660005 -0.000884824 0.019733354 0.005772019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.091446279565 -739.091461093135 -0.000014813571 -739.091461077168 0.000000015967 -739.091461109943 -0.000000032775 -739.091461115499 -0.000000005556 -739.091461116087 -0.000000000588 -739.091461116161 -0.000000000075 -739.091461116154 0.000000000008 -739.091461116 8 7.354525350726e+02 -3.981338080474e+03 1.376323490002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -14.009626 -14.002888 -13.979845 -13.975693 -13.973192 -9.989208 -9.980220 -9.942987 -9.926723 -9.921154 -9.913864 -9.909641 -9.909276 -9.909022 -9.908480 -9.903959 -9.881494 -0.908469 -0.852591 -0.810698 -0.805439 -0.783059 -0.775520 -0.717064 -0.679005 -0.673676 -0.643294 -0.604924 -0.574629 -0.557032 -0.551909 -0.525370 -0.504718 -0.487157 -0.462526 -0.450879 -0.450400 -0.423438 -0.418437 -0.407687 -0.407146 -0.389093 -0.385425 -0.377469 -0.374906 -0.355263 -0.341920 -0.331951 -0.328458 -0.326562 -0.317062 -0.310771 -0.298961 -0.255914 -0.241963 -0.232726 -0.231297 -0.205021 -0.185961 -0.180267 -0.172864 -0.051536 -0.044119 -0.034629 -0.008888 0.062735 0.072224 0.079845 0.083638 0.093021 0.102706 0.107068 0.116172 0.121128 0.122926 0.127490 0.143949 0.147937 0.149030 0.155728 0.160844 0.178190 0.181030 0.186521 0.192578 0.195219 0.206634 0.214553 0.221453 0.227129 0.241691 0.250624 0.261777 0.266066 0.274597 0.281074 0.291943 0.294990 0.303524 0.307139 0.317452 0.330466 0.331657 0.342160 0.345252 0.349032 0.362000 0.367772 0.374849 0.376093 0.381235 0.395208 0.399685 0.401669 0.410631 0.414511 0.423286 0.431962 0.436334 0.446960 0.455145 0.468669 0.477656 0.488466 0.496579 0.507968 0.514950 0.527882 0.543444 0.553228 0.564493 0.568813 0.582813 0.589971 0.609927 0.620033 0.631501 0.637939 0.649585 0.670686 0.683704 0.695923 0.717161 0.724771 0.741844 0.748799 0.784065 0.793415 0.808435 0.830645 0.861216 0.876242 0.897802 0.900791 0.935152 0.941238 0.945708 0.952718 0.960017 0.972633 0.979822 1.006317 1.030628 1.045760 1.072598 1.100467 1.106487 1.131432 1.139264 1.163409 1.165796 1.188343 1.210669 1.232399 1.259683 1.296168 1.320867 1.359949 1.373240 1.383628 1.491340 1.499786 1.535130 22.309666 22.447664 22.488271 22.571544 22.575474 22.588450 22.640279 22.645383 22.671597 22.710445 22.747721 22.786295 31.457015 31.465405 31.483214 31.567893 31.575697 22.045669 22.045959 22.045723 22.050045 22.045650 15.957923 15.956620 15.956083 15.958769 15.954528 15.955521 15.954564 15.954634 15.954682 15.954451 15.953057 15.955088 1.823757 1.917531 1.900104 1.705095 1.889090 1.766670 1.683930 1.596833 1.685945 1.530734 1.635617 1.709336 1.566420 1.472147 1.465564 1.394110 1.508760 1.231115 1.439814 1.232631 1.493932 1.515233 1.650500 1.327666 1.367627 1.149286 1.286255 1.196197 1.060167 1.470819 1.189845 1.224867 1.235556 1.395273 1.346803 1.341213 1.356002 1.903535 1.242439 1.201273 1.751710 1.854924 1.664208 1.646768 1.523795 1.389484 1.770183 1.840113 1.203859 1.356423 1.430522 1.637331 1.191139 2.024936 1.145183 1.317038 1.188064 1.206833 1.251955 1.068927 1.224077 1.212264 1.337874 1.294613 1.444757 1.148251 1.325164 1.497455 1.397647 1.273122 1.598282 1.157843 1.754116 1.876634 1.381892 1.305926 1.272122 1.450720 1.359396 1.461613 1.371654 1.414792 1.623290 1.711600 1.846728 1.672077 1.696964 1.816741 1.817579 1.603979 1.924812 2.212753 1.985378 1.880751 1.960814 1.651938 2.090038 2.282406 2.140735 1.910850 2.447351 1.972955 1.926468 2.022280 1.762554 2.040899 2.654358 2.328132 1.983015 2.319913 1.924956 1.949439 2.029558 2.509773 2.314849 3.170477 2.404341 2.252595 2.573901 2.466801 3.237939 2.275383 2.061941 2.024019 2.051989 1.863695 2.339455 2.258552 2.049420 2.348947 2.527871 2.655362 2.521518 2.854081 2.490659 2.896146 2.747348 3.066655 3.170370 2.817762 3.036008 2.979204 2.951356 2.866999 3.007553 2.992373 3.081253 2.830630 2.656235 2.796817 2.638181 2.697512 2.655695 2.960261 2.689495 2.688255 2.659562 3.082475 2.836450 3.391507 3.019366 2.870549 3.660307 3.017670 3.888986 4.016119 57.411495 57.399258 57.410212 57.408318 57.408609 57.409507 57.394091 57.390146 57.396146 57.397864 57.389297 57.382486 80.073993 80.070907 80.072694 80.070541 80.072315 7.354525350726D+02 PT3484S 2018-04-11T23:04:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.093574 -0.114643 -0.637250 -0.535837 -0.594152 0.281027 0.047987 0.426770 0.098883 -0.381281 -0.432957 -0.378536 -0.387129 0.124691 -0.562913 -0.776652 -0.053078 0.239605 0.265228 0.229043 0.230633 0.219584 0.217543 0.232965 0.235111 0.247847 0.342310 0.322587 0.269629 0.267952 0.325782 0.322827 0.00000 -3.87758574e-02 4.17980046e-01 3.39223215e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0986 1.0624 0.0862 1.0704 -101.4846 -93.1778 -97.3859 -2.7837 -0.8599 3.5987 -4.1351 4.1716 -0.0365 -2.7837 -0.8599 3.5987 -265.1644 23.8737 -6.2582 -1.8810 -0.6826 -5.3979 17.6998 -3.1811 3.9790 4.0958 -5995.3475 -838.2466 -347.0818 28.5619 -90.3316 -106.7258 -80.3266 -7.0234 -82.3158 -1063.0023 -986.8925 -222.0553 -13.2855 -7.4448 -18.4234 0 -739.0914611 7.09E-9 5.194E-6 -3.0743783,3.1014938,-0.0271155,-2.0696428,-0.6393075,2.6755245 C01 [X(C12H15N5)] -0.0387759 0.41798 0.0339223 @ -0.000001233 -0.000000836 -0.000000514 -0.000003493 0.000002873 -0.000000780 0.000004971 -0.000001185 -0.000010230 0.000002646 0.000001210 -0.000002920 0.000003901 -0.000000216 -0.000008963 -0.000004383 0.000000769 0.000012052 0.000003563 0.000011400 -0.000002924 -0.000003772 0.000000855 0.000004856 0.000007549 -0.000000024 -0.000020157 0.000000877 0.000005259 -0.000002872 -0.000003408 -0.000001207 -0.000003820 0.000004586 -0.000004475 0.000003319 0.000004195 0.000007839 -0.000002749 -0.000001616 -0.000020354 0.000004723 -0.000006240 -0.000003964 0.000002755 0.000006342 0.000005392 -0.000000225 0.000000431 -0.000007879 0.000002140 0.000004921 0.000004650 -0.000001011 -0.000001646 0.000000042 0.000000441 -0.000000952 0.000003535 0.000000067 -0.000001851 -0.000002452 0.000001439 0.000002330 0.000008142 0.000003196 0.000000979 0.000003523 0.000002518 -0.000009105 0.000003019 0.000001505 -0.000006927 -0.000007455 0.000003982 0.000003732 -0.000008333 -0.000001149 0.000003784 0.000003881 0.000007336 -0.000000646 0.000000857 0.000005143 0.000002340 0.000001152 0.000000048 -0.000002496 -0.000000164 0.000001425 -0.000004085 -0.000003516 0.000000810 -0.000005297 -0.000002339 0.000000559 214.1618999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,8,6,7,14,17,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:32N2N2NNNC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s7;s6;s6;s8s10;s8s11;s2s3s7;s4s8;s9;s1s2s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290819 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,15,9,8,6,7,14,17,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:32N2N2NNNC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s7;s6;s6;s8s10;s8s11;s2s3s7;s4s8;s9;s1s2s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25396.inp" -scrdir="/scratch/" chk=000290819-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 000290819 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000123 0.000032 0.043636 0.010903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.652215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.4706191242 200 468 200 61 61 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 32 32 32 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 0 214.1618999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,8,6,7,14,17,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:32N2N2NNNC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s7;s6;s6;s8s10;s8s11;s2s3s7;s4s8;s9;s1s2s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446311 0.000000 4.167731 2.323813 0.000000 8.656635 8.977788 7.599569 0.000000 2.340658 2.339452 4.663090 10.710357 0.000000 3.829868 3.819168 2.936334 5.182355 5.618566 0.000000 2.450270 2.465098 2.466723 6.630321 4.126611 1.492306 0.000000 6.635908 6.601136 5.103163 2.544556 8.499296 2.881286 4.373577 0.000000 1.372052 2.800029 3.713762 7.288195 3.580786 2.567756 1.422564 5.296825 0.000000 4.544901 4.848372 3.994879 4.603399 6.482462 1.423418 2.542877 2.465228 3.245358 0.000000 4.851747 4.504859 3.157699 4.681142 6.460812 1.424376 2.538929 2.465527 3.669741 2.435753 0.000000 5.918541 6.139803 4.948623 3.348401 7.869465 2.467824 3.839151 1.419518 4.586569 1.410198 2.812645 0.000000 6.159270 5.873643 4.301659 3.454595 7.853365 2.469703 3.838121 1.418520 4.898005 2.813025 1.412086 2.430761 0.000000 2.789432 1.366533 1.379949 7.668265 3.571690 2.552546 1.443144 5.256920 2.426353 3.654732 3.205212 4.867856 4.541237 0.000000 8.139046 8.116892 6.508008 1.485216 10.030265 4.411857 5.904092 1.531596 6.787008 3.869558 3.872237 2.568201 2.570404 6.764551 0.000000 2.433525 4.312059 5.037020 6.799861 4.772868 3.064099 2.577883 5.231672 1.514865 3.280396 4.131323 4.422642 5.088084 3.853413 6.584563 0.000000 1.371629 1.368336 3.563474 9.344326 1.377888 4.240682 2.748745 7.121497 2.333171 5.134757 5.115160 6.510531 6.496783 2.321780 8.652418 3.692794 0.000000 4.277936 4.849019 4.381011 5.395307 6.222299 2.176729 2.749588 3.454061 3.106988 1.096061 3.430111 2.175169 3.908910 3.847499 4.742347 3.045580 4.953001 0.000000 4.835539 4.232762 2.954787 5.500347 6.186193 2.180184 2.746517 3.453661 3.849218 3.431841 1.096633 3.909081 2.175702 3.070124 4.744168 4.509805 4.920906 4.339584 0.000000 6.612985 6.976187 5.860834 3.381068 8.600386 3.455762 4.713257 2.179406 5.313697 2.171687 3.910629 1.098081 3.428870 5.756624 2.769290 4.981189 7.273538 2.496283 5.007120 0.000000 6.992284 6.556335 4.870430 3.561253 8.573973 3.457968 4.711534 2.178383 5.786076 3.910975 2.173806 3.428974 1.097985 5.261055 2.772871 6.004046 7.251445 5.006849 2.496738 4.340981 0.000000 8.609293 8.555581 6.909077 2.099960 10.478021 4.916168 6.384825 2.173765 7.269937 4.130860 4.594894 2.748459 3.402609 7.209779 1.105967 7.070414 9.107601 4.839608 5.537760 2.568100 3.714629 0.000000 8.702977 8.436528 6.641285 2.103174 10.463920 4.910803 6.377881 2.171173 7.383775 4.617645 4.095094 3.438757 2.695624 7.075003 1.105836 7.325909 9.094994 5.571151 4.789803 3.775305 2.474686 1.775343 0.000000 2.927846 4.817314 5.524221 6.967626 5.175449 3.514876 3.142134 5.463135 2.167779 3.308840 4.749719 4.417283 5.579679 4.380262 6.751850 1.106780 4.169325 2.734546 5.292058 4.752624 6.578676 7.080439 7.597591 0.000000 3.340374 4.872319 5.150844 5.792975 5.655620 2.699471 2.746645 4.413102 2.183270 2.847947 3.542802 3.751221 4.305430 4.153110 5.688175 1.101842 4.479964 2.908555 4.021403 4.355950 5.184210 6.253321 6.430901 1.785282 0.000000 2.537572 4.742739 5.793965 7.575448 4.732993 4.040358 3.405367 6.177299 2.144057 4.361478 4.966396 5.450064 5.948136 4.528380 7.488149 1.102012 3.879153 4.135733 5.187689 5.996789 6.782965 8.033290 8.209870 1.777593 1.804547 0.000000 4.800684 3.263032 1.016409 6.783062 5.589395 2.598334 2.690319 4.281510 4.085668 3.545130 2.574647 4.270795 3.507031 2.095168 5.617158 5.217088 4.405449 4.109079 2.551520 5.194460 4.054121 6.000439 5.696937 5.669357 5.136540 6.075103 0.000000 4.699384 2.467668 1.017387 8.527726 4.696771 3.953179 3.370343 6.030170 4.487480 4.977862 4.104465 5.910376 5.196370 2.061672 7.385167 5.894296 3.828765 5.302243 3.775503 6.794100 5.663713 7.755026 7.440796 6.371134 6.091359 6.583341 1.769000 0.000000 8.487695 9.045311 7.855598 1.026330 10.636752 5.232234 6.624466 2.859293 7.123090 4.450285 4.995220 3.225808 3.943303 7.777725 2.113479 6.466022 9.287198 5.078461 5.897693 3.020323 4.272778 2.421417 2.987139 6.506156 5.480192 7.223972 7.101412 8.820734 0.000000 8.530939 8.898968 7.602225 1.026391 10.579225 5.187418 6.575892 2.831803 7.186520 4.847993 4.525404 3.774681 3.352615 7.621440 2.112264 6.680520 9.231590 5.712049 5.200569 4.029057 3.286883 2.986265 2.445550 6.991606 5.619793 7.357624 6.832776 8.531048 1.689714 0.000000 2.505548 3.260407 5.568704 11.138150 1.015827 6.173748 4.697057 9.040778 3.869216 6.945614 7.081042 8.342119 8.457104 4.384393 10.562321 4.807330 2.068187 6.599953 6.850689 9.019262 9.207234 11.015658 11.060933 5.147638 5.773148 4.567566 6.453816 5.675191 10.991504 10.988204 0.000000 3.265955 2.516315 4.733740 11.331376 1.015659 6.178678 4.712180 9.032251 4.400974 7.101708 6.923352 8.466428 8.318933 3.873534 10.559986 5.691652 2.074411 6.888072 6.565829 9.224109 8.982385 10.994726 10.920451 6.098937 6.524888 5.709222 5.723493 4.546592 11.319454 11.208649 1.775593 0.000000 C12H15N5 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 0 214.1618999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,8,6,7,14,17,4,3,5,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:32N2N2NNNC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s1s7;s6;s6;s8s10;s8s11;s2s3s7;s4s8;s9;s1s2s5;s10;s11;s12;s13;s15;s15;s16;s16;s16;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2425425 0.2226299 0.1995844 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= 8778 NPrTT= 44953 LenC2= 7830 LenP2D= 25834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.43D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -738.791369485176 -738.873813452496 -0.082443967320 -739.074936186863 -0.201122734367 -739.080763163499 -0.005826976636 -739.089159104625 -0.008395941126 -739.091406093650 -0.002246989024 -739.091469772610 -0.000063678961 -739.091479277829 -0.000009505218 -739.091452931226 0.000026346603 -739.091453000702 -0.000000069476 -739.091453238698 -0.000000237996 -739.091453300278 -0.000000061580 -739.091453314855 -0.000000014577 -739.091453315182 -0.000000000327 -739.091453315244 -0.000000000062 -739.091453315277 -0.000000000033 -739.091453315 16 7.354526122076e+02 -3.981338330850e+03 1.376323646203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084740. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 5.98D+02 1.60D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.02D+02 1.35D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 4.28D-01 5.35D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 2.34D-04 1.48D-03. 67 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 4.28D-08 2.56D-05. 11 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 4.32D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 1.33D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.096 -4.958 152.908 2.519 8.891 105.586 470.392 -25.303 308.233 8.982 33.290 197.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1948.500S 2018-04-11T23:13:00.000+02:00 -14.00962 -14.00289 -13.97985 -13.97570 -13.97319 -9.98921 -9.98022 -9.94298 -9.92672 -9.92115 -9.91386 -9.90964 -9.90927 -9.90902 -9.90848 -9.90396 -9.88150 -0.90847 -0.85259 -0.81070 -0.80544 -0.78306 -0.77552 -0.71706 -0.67900 -0.67367 -0.64329 -0.60492 -0.57463 -0.55703 -0.55191 -0.52537 -0.50472 -0.48716 -0.46253 -0.45088 -0.45040 -0.42344 -0.41844 -0.40769 -0.40715 -0.38909 -0.38542 -0.37747 -0.37490 -0.35526 -0.34192 -0.33195 -0.32846 -0.32656 -0.31706 -0.31077 -0.29896 -0.25591 -0.24196 -0.23272 -0.23130 -0.20502 -0.18596 -0.18027 -0.17286 -0.05154 -0.04412 -0.03463 -0.00889 0.06273 0.07223 0.07985 0.08364 0.09302 0.10271 0.10707 0.11618 0.12112 0.12292 0.12749 0.14395 0.14794 0.14903 0.15574 0.16084 0.17819 0.18103 0.18653 0.19257 0.19523 0.20664 0.21455 0.22147 0.22713 0.24168 0.25064 0.26179 0.26608 0.27459 0.28110 0.29195 0.29499 0.30354 0.30714 0.31745 0.33046 0.33167 0.34215 0.34526 0.34904 0.36200 0.36777 0.37484 0.37610 0.38123 0.39522 0.39969 0.40169 0.41067 0.41450 0.42327 0.43196 0.43632 0.44698 0.45515 0.46865 0.47766 0.48848 0.49658 0.50797 0.51495 0.52790 0.54344 0.55321 0.56449 0.56883 0.58281 0.58996 0.60992 0.62002 0.63151 0.63793 0.64959 0.67068 0.68370 0.69594 0.71716 0.72479 0.74184 0.74881 0.78406 0.79343 0.80844 0.83065 0.86122 0.87625 0.89781 0.90079 0.93516 0.94124 0.94571 0.95272 0.96002 0.97264 0.97982 1.00632 1.03064 1.04575 1.07261 1.10047 1.10650 1.13143 1.13929 1.16341 1.16583 1.18835 1.21067 1.23241 1.25970 1.29617 1.32087 1.35995 1.37324 1.38362 1.49134 1.49979 1.53512 22.30967 22.44767 22.48827 22.57155 22.57548 22.58845 22.64028 22.64537 22.67160 22.71045 22.74772 22.78630 31.45701 31.46540 31.48321 31.56789 31.57570 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 32 N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.093533 -0.114641 -0.637200 -0.535857 -0.594147 0.280981 0.048115 0.426879 0.098956 -0.381312 -0.433099 -0.378516 -0.387217 0.124606 -0.562906 -0.776702 -0.053135 0.239643 0.265225 0.229024 0.230672 0.219562 0.217550 0.232976 0.235135 0.247853 0.342302 0.322582 0.269631 0.267958 0.325787 0.322829 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 N N N N N C C C C C C C C C C C C -0.093533 -0.114641 0.027684 0.001732 0.054468 0.280981 0.048115 0.426879 0.098956 -0.141669 -0.167874 -0.149492 -0.156545 0.124606 -0.125793 -0.060739 -0.053135 0.00000 -3.44281329e-02 -4.11542567e-01 8.23445612e-02 2.74095777e+02 -4.95764952e+00 1.52907709e+02 2.51885726e+00 8.89087327e+00 1.05585518e+02 -13.9529 -5.0204 -2.5136 0.0002 0.0004 0.0005 24.7417 42.4936 49.1119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6043 42.4114 48.8831 53.1970 86.6926 126.3298 139.9719 198.4389 212.1433 218.4407 224.6092 271.7857 307.3030 331.8856 341.5399 402.2359 404.1123 432.1010 437.0202 455.2587 503.9517 524.8006 528.0100 542.1931 548.5126 577.4479 588.8805 604.1902 635.9734 647.6324 688.7188 712.8999 747.3158 783.6897 799.8889 851.9954 854.2922 862.6250 910.7815 936.6816 961.4284 975.3638 989.1979 1015.0198 1040.6242 1062.3656 1066.7980 1074.3472 1090.3015 1133.4735 1136.4434 1188.0020 1203.6434 1274.0745 1299.3761 1300.7965 1325.0424 1330.0492 1359.5905 1375.7926 1392.9958 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