Gaussian 09 GINC-KIMIK2124 CBGUSER 000085554 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,7,12,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OO1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s3;s1s5;s6s7;s5;s6s9;s5;s2s3s4;s8;s9;s10;s11;s11;s11;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26986.inp" -scrdir="/scratch/" chk=000085554.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 11 7 20 12 6 12 19 12 21 22 7 9 11 8 10 8 13 10 14 15 16 17 18 1.3625 0.9698 1.2283 1.3951 1.4048 1.0172 1.3884 1.0146 1.0144 1.395 1.3948 1.4932 1.3949 1.3949 1.3949 1.0877 1.3948 1.0869 1.0811 1.0951 1.0951 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 12 12 12 21 7 7 9 3 3 8 1 1 5 6 6 7 5 5 10 6 6 9 5 5 5 16 16 17 2 2 3 1 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 11 11 11 12 12 12 20 12 19 19 21 22 22 9 11 11 8 10 10 5 8 8 7 13 13 10 14 14 9 15 15 16 17 18 17 18 18 3 4 4 111.0877 128.4277 115.7181 115.8543 121.1114 121.7564 117.1323 120.0061 120.7305 119.2633 120.0089 119.9915 119.9995 120.7517 119.2548 119.9934 119.9974 120.4133 119.5893 119.994 120.864 119.142 120.0096 124.2363 115.7541 110.6387 110.633 111.6463 109.6573 107.0666 107.0682 126.7909 121.5543 111.6547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 19 19 6 6 19 19 21 21 22 22 9 9 11 11 7 7 11 11 7 7 7 9 9 9 3 3 10 10 3 3 8 8 1 1 5 5 5 5 14 14 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 5 8 8 10 8 10 2 4 2 4 2 3 2 3 1 8 1 8 10 14 10 14 16 17 18 16 17 18 7 13 7 13 9 15 9 15 6 13 6 13 6 15 6 15 0.0129 -179.9943 -179.8319 0.0211 0.1082 179.9611 -0.0135 179.9837 -179.9535 0.0438 -0.0025 -179.9999 179.9975 0.0001 179.9928 0.0 0.0057 -179.9871 -0.0047 179.9992 179.9825 -0.0135 -60.8658 60.8644 179.9984 119.147 -119.1228 0.0112 179.8482 -0.1089 -0.0047 -179.9619 -179.853 0.1571 0.0 -179.9899 -179.9882 -0.0307 0.0047 179.9622 0.0047 179.9954 -179.9992 -0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3975 LenP2D= 13956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.96D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.01610 0.01628 0.01691 0.01732 0.01756 0.01845 0.01845 0.02034 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02188 0.06989 0.07287 0.12690 0.15709 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16167 0.17251 0.21361 0.22108 0.22944 0.24220 0.24473 0.24808 0.25040 0.25818 0.33117 0.34199 0.34233 0.34266 0.35075 0.35130 0.35563 0.38691 0.39908 0.42482 0.43516 0.44862 0.45090 0.45265 0.45757 0.46329 0.46570 0.47183 0.48075 0.51833 0.52958 0.56419 0.87698 RFO step: Lambda=-1.06676788D-06. 1 2 0.00057580 0.00000031 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66521 1.86963 2.39234 2.68934 2.65375 1.93047 2.64210 1.92136 1.92302 2.69027 2.67215 2.86995 2.68085 2.68400 2.65833 2.07153 2.66541 2.07282 2.06060 2.09677 2.09677 2.08365 1.92970 2.22985 2.00468 2.04865 2.02936 2.17654 2.07729 2.03731 2.10970 2.13617 2.03962 2.15567 2.08790 2.13074 2.02700 2.12545 2.09478 2.12342 2.06498 2.14736 2.06770 2.06812 2.07357 2.08643 2.12318 1.96148 1.96146 1.92822 1.88095 1.86315 1.86316 2.17946 2.12122 1.98251 0.00010 -3.14151 -3.14125 0.00030 0.00020 -3.14143 -0.00011 3.14154 -3.14156 0.00010 -0.00002 3.14151 -3.14154 -0.00001 3.14156 -0.00002 -0.00001 -3.14159 0.00002 -3.14157 3.14159 -0.00001 -1.06262 1.06275 -3.14152 2.07901 -2.07881 0.00010 3.14158 0.00002 0.00002 -3.14154 -3.14158 -0.00002 -0.00002 3.14154 -3.14158 -0.00002 0.00000 3.14156 0.00000 -3.14156 -3.14159 0.00004 0.00003 -0.00022 0.00025 -0.00007 -0.00029 0.00004 0.00003 -0.00006 0.00004 -0.00021 0.00020 -0.00005 -0.00020 -0.00004 -0.00003 -0.00001 -0.00001 -0.00007 0.00002 -0.00003 -0.00003 -0.00002 -0.00019 0.00005 -0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00013 -0.00015 0.00012 -0.00020 0.00008 -0.00001 -0.00009 0.00010 -0.00008 0.00002 0.00005 -0.00017 0.00010 0.00007 0.00005 0.00007 -0.00011 -0.00001 0.00000 0.00005 0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 -0.00003 -0.00007 -0.00023 -0.00003 -0.00004 -0.00005 -0.00001 -0.00015 0.00002 -0.00005 -0.00010 -0.00014 0.00003 -0.00009 -0.00007 -0.00008 -0.00003 -0.00009 -0.00009 -0.00013 0.00042 -0.00013 0.00011 0.00002 0.00018 -0.00010 -0.00007 0.00011 0.00009 -0.00020 0.00041 -0.00041 0.00000 -0.00017 0.00021 -0.00005 -0.00001 -0.00004 0.00006 -0.00015 0.00012 0.00003 0.00010 0.00015 -0.00025 -0.00001 0.00000 0.00018 0.00010 -0.00014 -0.00014 -0.00012 0.00002 0.00010 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00005 -0.00003 0.00000 0.00001 0.00005 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00040 0.00037 -0.00004 -0.00059 0.00012 0.00005 -0.00011 0.00011 -0.00042 0.00048 -0.00015 -0.00045 0.00003 -0.00010 0.00002 0.00003 -0.00015 0.00006 -0.00005 -0.00005 -0.00001 -0.00156 0.00053 -0.00041 -0.00013 0.00010 0.00001 -0.00011 0.00006 0.00049 -0.00055 0.00019 -0.00045 0.00025 0.00006 -0.00054 0.00048 -0.00044 0.00016 0.00028 -0.00059 0.00035 0.00024 0.00025 0.00032 -0.00056 -0.00001 0.00000 0.00025 0.00004 -0.00015 -0.00016 0.00026 -0.00028 0.00002 -0.00002 -0.00002 -0.00019 -0.00006 -0.00013 0.00000 0.00009 -0.00009 0.00004 -0.00015 -0.00005 0.00013 -0.00010 0.00007 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00000 -0.00002 0.00010 0.00006 -0.00002 -0.00006 -0.00010 -0.00009 0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00020 -0.00048 0.00034 -0.00011 -0.00082 0.00009 0.00002 -0.00015 0.00010 -0.00057 0.00050 -0.00020 -0.00055 -0.00011 -0.00007 -0.00007 -0.00004 -0.00023 0.00004 -0.00014 -0.00014 -0.00014 -0.00114 0.00040 -0.00030 -0.00010 0.00028 -0.00010 -0.00018 0.00017 0.00058 -0.00075 0.00061 -0.00086 0.00026 -0.00010 -0.00032 0.00043 -0.00045 0.00012 0.00034 -0.00075 0.00047 0.00027 0.00035 0.00047 -0.00082 -0.00002 0.00000 0.00043 0.00014 -0.00029 -0.00030 0.00014 -0.00026 0.00012 -0.00002 -0.00003 -0.00015 -0.00007 -0.00010 -0.00002 0.00010 -0.00008 0.00005 -0.00013 -0.00005 0.00012 -0.00010 0.00007 0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00008 0.00009 0.00000 -0.00011 0.00006 -0.00002 0.00006 0.00003 -0.00002 -0.00005 -0.00005 -0.00004 0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 2.66541 1.86915 2.39268 2.68923 2.65293 1.93055 2.64212 1.92120 1.92312 2.68970 2.67266 2.86976 2.68030 2.68389 2.65826 2.07146 2.66536 2.07259 2.06064 2.09663 2.09663 2.08351 1.92856 2.23025 2.00438 2.04855 2.02964 2.17644 2.07711 2.03748 2.11028 2.13542 2.04022 2.15481 2.08816 2.13064 2.02667 2.12587 2.09433 2.12354 2.06532 2.14661 2.06818 2.06840 2.07392 2.08690 2.12236 1.96146 1.96146 1.92864 1.88109 1.86286 1.86286 2.17960 2.12096 1.98263 0.00008 -3.14153 -3.14140 0.00023 0.00010 -3.14145 -0.00001 3.14146 -3.14151 -0.00003 -0.00007 -3.14155 3.14154 0.00006 3.14159 0.00002 0.00000 -3.14157 0.00000 3.14158 3.14158 -0.00001 -1.06270 1.06284 -3.14152 2.07890 -2.07875 0.00008 -3.14155 0.00004 0.00000 -3.14159 3.14156 -0.00006 0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14158 -0.00001 -3.14158 3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000076 0.001597 0.000576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.035810e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 11 7 20 12 6 12 19 12 21 22 7 9 11 8 10 8 13 10 14 15 16 17 18 1.4104 0.9894 1.266 1.4231 1.4043 1.0216 1.3981 1.0167 1.0176 1.4236 1.414 1.5187 1.4186 1.4203 1.4067 1.0962 1.4105 1.0969 1.0904 1.1096 1.1096 1.1026 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 7 6 6 12 12 12 21 7 7 9 3 3 8 1 1 5 6 6 7 5 5 10 6 6 9 5 5 5 16 16 17 2 2 3 1 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 11 11 11 12 12 12 20 12 19 19 21 22 22 9 11 11 8 10 10 5 8 8 7 13 13 10 14 14 9 15 15 16 17 18 17 18 18 3 4 4 110.5636 127.7611 114.8597 117.3792 116.2736 124.7066 119.0198 116.7295 120.8771 122.3934 116.8614 123.5108 119.6278 122.0825 116.1384 121.7791 120.0221 121.6632 118.3147 123.0346 118.4708 118.4946 118.8068 119.5438 121.6494 112.3844 112.3834 110.4786 107.7702 106.7504 106.7513 124.8737 121.5368 113.5895 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 12 12 19 19 6 6 19 19 21 21 22 22 9 9 11 11 7 7 11 11 7 7 7 9 9 9 3 3 10 10 3 3 8 8 1 1 5 5 5 5 14 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 5 8 8 10 8 10 2 4 2 4 2 3 2 3 1 8 1 8 10 14 10 14 16 17 18 16 17 18 7 13 7 13 9 15 9 15 6 13 6 13 6 15 6 0.0056 -179.9951 -179.9804 0.0174 0.0113 -179.9909 -0.0064 179.9971 -179.9979 0.0056 -0.0012 -180.0046 180.003 -0.0003 179.998 -0.0013 -0.0003 -179.9996 0.0013 180.001 179.9996 -0.0006 -60.8834 60.8913 -179.9957 119.1184 -119.107 0.006 -180.0008 0.0009 0.0013 -179.997 180.001 -0.0009 -0.0013 179.9968 -179.9993 -0.001 0.0 179.9984 0.0 -179.9981 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:11,9,10,8,5,6,7,12,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OO1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s3;s1s5;s6s7;s5;s6s9;s5;s2s3s4;s8;s9;s10;s11;s11;s11;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.645375 0.000000 4.795402 2.355637 0.000000 7.070226 2.285008 2.311015 0.000000 2.397138 5.267215 4.184835 6.425476 0.000000 3.654041 3.009546 1.395147 3.665083 2.789690 0.000000 1.362508 5.348131 3.690861 6.001405 1.395023 2.416024 0.000000 2.379047 4.388450 2.416357 4.699892 2.416085 1.394896 1.394925 0.000000 3.665871 4.188463 3.690648 5.712352 1.394830 2.416011 2.416158 2.789891 0.000000 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13220 0.85954 0.94382 0.87828 1.00007 1.18033 1.31341 0.18658 0.39538 0.52630 1.13243 0.85928 0.96946 0.83487 1.30340 1.04215 1.07118 0.43997 0.20801 0.39498 1.15905 0.83121 0.81890 0.72800 0.97062 0.97592 1.20382 0.13827 0.15720 0.49968 1.15907 0.83136 0.81984 0.72651 0.96893 0.96845 1.22120 0.22236 0.17835 0.57211 1.17424 0.81404 0.74714 0.34146 0.90547 0.90848 0.83022 -0.05709 -0.22452 0.24376 1.17433 0.81407 0.76825 0.24886 0.83444 0.95650 0.81513 -0.11326 -0.22948 0.19233 1.17435 0.81393 0.77205 0.29051 0.86712 0.88196 0.82674 -0.02033 0.01277 0.18680 1.17420 0.81411 0.73873 0.53746 0.90823 0.92936 0.84561 0.18239 0.19025 0.27961 1.17437 0.81399 0.75283 0.54205 0.92970 0.93727 0.75937 0.09765 0.17126 0.25167 1.17425 0.81408 0.74648 0.53829 0.95164 0.92206 0.79291 0.09747 0.10729 0.24091 1.17414 0.81430 0.72092 0.73623 0.89923 0.93391 0.92444 0.16277 0.30388 0.20324 1.17445 0.81445 0.79382 0.10021 0.85346 0.87331 0.78764 0.14266 0.05033 0.14451 0.51554 0.24366 0.52109 0.24168 0.51098 0.18119 0.51337 0.25752 0.51336 0.25750 0.51295 0.23066 0.50361 0.21034 0.49193 0.13807 0.48802 0.16879 0.49920 0.20440 0.3027 -2.8097 -0.0029 2.8260 -48.4504 -68.3753 -74.8312 18.2242 -0.0077 0.0070 15.4353 -4.4897 -10.9456 18.2242 -0.0077 0.0070 -28.6787 -1.8426 0.0051 -15.2556 -41.7380 -0.1092 0.5200 0.0508 0.0265 -0.0257 -2001.4286 -552.3458 -82.5309 107.5626 0.3425 63.3043 0.0109 -0.0098 -0.0055 -549.5983 -486.6228 -121.4107 0.1188 -0.0212 -18.2090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,9,10,8,5,6,7,12,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OO1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s3;s1s5;s6s7;s5;s6s9;s5;s2s3s4;s8;s9;s10;s11;s11;s11;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.698127 0.000000 4.809648 2.368068 0.000000 7.106181 2.325742 2.344848 0.000000 2.479665 5.379521 4.287669 6.567793 0.000000 3.703787 3.000881 1.423138 3.718829 2.866328 0.000000 1.410368 5.386688 3.719678 6.063604 1.423628 2.447121 0.000000 2.390834 4.396445 2.421220 4.738210 2.472848 1.418643 1.406726 0.000000 3.732341 4.281618 3.767708 5.836300 1.414041 2.436665 2.416009 2.801285 0.000000 4.233243 2.918792 2.504895 4.442381 2.482639 1.420311 2.824676 2.453983 1.410472 0.000000 2.954122 6.798753 5.805882 8.083190 1.518712 4.384996 2.559757 3.861724 2.570405 3.880064 0.000000 6.154917 1.265971 1.404304 1.398142 5.302394 2.538712 4.975565 3.767569 4.473152 3.068130 6.803231 0.000000 2.565723 4.931248 2.658480 4.749262 3.448907 2.201560 2.154852 1.096206 3.896966 3.459523 4.714429 4.060944 0.000000 4.632092 4.707435 4.658352 6.543597 2.163672 3.425274 3.411853 3.898157 1.096888 2.160740 2.768897 5.148658 4.993848 0.000000 5.323328 2.201261 2.753992 4.166818 3.471236 2.175694 3.915079 3.439802 2.189180 1.090424 4.758901 2.777629 4.362388 2.506194 0.000000 2.973686 7.419788 6.302151 8.594714 2.195692 4.913043 2.909364 4.241640 3.309676 4.539773 1.109565 7.357290 4.975882 3.538231 5.441484 0.000000 2.973772 7.419562 6.302124 8.594604 2.195678 4.913021 2.909400 4.241656 3.309599 4.539708 1.109563 7.357152 4.975908 3.538119 5.441386 1.792693 0.000000 4.037653 6.926173 6.298128 8.472603 2.166556 4.887005 3.468098 4.638878 2.666883 4.076237 1.102618 7.127600 5.588545 2.404317 4.765563 1.775412 1.775422 0.000000 4.767760 3.245801 1.021558 2.462204 4.772931 2.071538 3.920336 2.516484 4.508147 3.377765 6.261529 2.082094 2.305024 5.481367 3.754575 6.675948 6.675985 6.886046 0.000000 0.989363 7.370853 5.642463 7.969853 2.529557 4.428230 1.987012 3.231953 3.924690 4.707716 2.447616 6.942280 3.538621 4.654593 5.785836 2.321057 2.321235 3.546496 5.688805 0.000000 8.064279 2.515940 3.262372 1.016738 7.362374 4.566376 6.968959 5.681269 6.505356 5.094961 8.864057 2.060843 5.750951 7.102662 4.629274 9.403685 9.403536 9.168997 3.474922 8.904652 0.000000 7.034650 3.261503 2.579152 1.017616 6.856560 3.999925 6.151218 4.760870 6.311265 4.972053 8.372031 2.147213 4.536547 7.125058 4.883525 8.825592 8.825553 8.875616 2.267811 7.955637 1.753037 0.000000 2.3927261 0.4628472 0.3887927 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3964 LenP2D= 13841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.801769893879 -569.747687890744 0.054082003136 -570.000427344779 -0.252739454035 -570.012161315022 -0.011733970243 -570.095652667052 -0.083491352030 -570.103300931912 -0.007648264860 -570.103699045729 -0.000398113816 -570.103770405642 -0.000071359913 -570.103775055926 -0.000004650285 -570.103779097259 -0.000004041333 -570.103779105576 -0.000000008317 -570.103779262249 -0.000000156673 -570.103779289604 -0.000000027355 -570.103779297503 -0.000000007899 -570.103779298100 -0.000000000597 -570.103779298135 -0.000000000035 -570.103779298144 -0.000000000010 -570.103779298 17 5.681842014583e+02 -2.676291418097e+03 8.659512421734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19100108e-01 -1.10542156e+00 -1.13681301e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006196426 -0.032754060 -0.000011281 0.000339440 0.050087650 -0.000018774 -0.012301296 -0.012585126 0.000087987 -0.007889171 -0.015315206 -0.000007467 0.011315711 0.023326315 -0.000018550 -0.007416383 0.010554948 -0.000212273 -0.018986040 0.009982040 0.000068072 0.000178850 -0.016850872 0.000010407 -0.005884271 -0.007881684 0.000039961 0.003721160 0.028556549 0.000098045 0.005528364 0.000368923 -0.000014973 -0.001338178 -0.036197292 0.000032472 0.000674009 -0.006274895 -0.000001162 0.002754119 0.004754269 -0.000003012 -0.011482979 -0.003053625 -0.000021190 0.009022774 -0.001795333 0.005968533 0.009004066 -0.001789416 -0.005988934 -0.000226915 0.003244203 0.000000777 0.000976032 -0.003851368 0.000011546 0.015990152 0.005485382 -0.000019699 0.001950411 0.005986042 -0.000003849 -0.002126281 -0.003997445 0.000003362 0.050087650 0.011613752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.115903680440 -570.115943822535 -0.000040142095 -570.115935170419 0.000008652116 -570.115945858004 -0.000010687585 -570.115946212203 -0.000000354199 -570.115946233715 -0.000000021512 -570.115946239257 -0.000000005542 -570.115946239534 -0.000000000277 -570.115946239545 -0.000000000011 -570.115946239558 -0.000000000013 -570.115946240 10 5.674014312407e+02 -2.654351825195e+03 8.554861501557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 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 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 -18.789069 -18.728340 -14.039117 -14.021699 -10.033408 -9.962434 -9.952145 -9.909921 -9.904269 -9.900515 -9.900494 -9.886944 -0.966294 -0.958745 -0.864521 -0.824070 -0.767180 -0.701033 -0.669134 -0.635502 -0.576805 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85945 0.94749 0.89926 0.99087 1.14841 1.31584 0.20861 0.39969 0.53563 1.13250 0.85923 0.97127 0.85353 1.29910 1.01315 1.07545 0.45403 0.22197 0.40926 1.15909 0.83121 0.81900 0.73633 0.96099 0.97352 1.19867 0.13763 0.16154 0.49869 1.15908 0.83137 0.81946 0.72832 0.96397 0.96906 1.21794 0.22399 0.18087 0.56892 1.17431 0.81409 0.74580 0.37894 0.89391 0.89141 0.82186 -0.07195 -0.21443 0.24238 1.17441 0.81411 0.76660 0.30271 0.81628 0.94439 0.80497 -0.10785 -0.24125 0.19957 1.17446 0.81393 0.77041 0.35923 0.85716 0.85557 0.81520 -0.00554 -0.01282 0.19918 1.17425 0.81412 0.73983 0.55793 0.90010 0.92285 0.83561 0.19321 0.17339 0.28178 1.17441 0.81403 0.75271 0.55366 0.91729 0.93181 0.75750 0.05568 0.16096 0.25707 1.17431 0.81412 0.74720 0.55171 0.94223 0.90679 0.78851 0.10356 0.11239 0.24261 1.17419 0.81434 0.71929 0.74392 0.88281 0.92959 0.91836 0.16087 0.30132 0.21276 1.17451 0.81447 0.79419 0.12651 0.84412 0.86285 0.77820 0.14285 0.04534 0.15343 0.51125 0.25177 0.51623 0.25690 0.50514 0.18804 0.50738 0.26257 0.50738 0.26256 0.50972 0.23975 0.49997 0.20836 0.48422 0.14912 0.48706 0.16710 0.49413 0.20211 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 O O N N C C C C C C C C H H H H H H H H H H -0.437562 -0.289499 -0.476654 -0.662990 0.323672 0.526054 0.173224 -0.593066 -0.375106 -0.383435 -0.857446 0.263539 0.236985 0.226878 0.306824 0.230043 0.230061 0.250533 0.291671 0.366659 0.345848 0.303767 0.00000 1.75352745e-01 -1.15879691e+00 1.12885629e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4457 -2.9454 0.0003 2.9789 -47.7890 -68.1544 -75.4673 18.8009 -0.0038 -0.0006 16.0146 -4.3509 -11.6637 18.8009 -0.0038 -0.0006 -20.4821 -3.8391 0.0997 -15.4081 -45.9616 0.0240 1.1744 -0.4625 0.0382 -0.0050 -2056.1393 -570.1471 -83.8767 105.3479 0.0875 53.2292 -0.0416 0.2005 -0.0399 -556.0921 -505.3702 -125.9076 -0.0164 0.0787 -23.2990 0 -570.1159462 5.421E-9 1.586E-4 11.9064502,-3.2347558,-8.6716944,13.9779977,-0.0028503,-0.0004719 C01 [X(C8H10N2O2)] 0.1753527 -1.1587969 0.0001129 @ 0.000187446 -0.000099175 0.000000753 -0.000036232 0.000248599 -0.000002293 -0.000234606 0.000382153 -0.000002415 -0.000071617 0.000122408 -0.000000944 0.000150536 -0.000572189 -0.000000856 0.000267217 -0.000279298 -0.000005697 -0.000030151 0.000413018 0.000001735 -0.000092181 0.000007522 0.000000824 -0.000064948 0.000455487 0.000001443 -0.000105313 -0.000233147 0.000000272 -0.000079713 0.000061851 0.000000353 0.000319887 -0.000418004 0.000008840 -0.000017623 0.000008956 0.000000603 -0.000023041 -0.000063081 -0.000000081 0.000044880 0.000082992 0.000000213 -0.000018884 0.000020797 -0.000016770 -0.000017678 0.000021233 0.000016418 0.000042890 -0.000032240 -0.000000548 0.000008397 -0.000040006 -0.000000302 -0.000248677 -0.000001237 -0.000000418 0.000031411 -0.000049550 -0.000000788 -0.000011998 -0.000037087 -0.000000344 156.09779999999995 AuxInfo=1/0/N:11,9,10,8,5,6,7,12,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OO1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s3;s1s5;s6s7;s5;s6s9;s5;s2s3s4;s8;s9;s10;s11;s11;s11;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000085554 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,7,12,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OO1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s3;s1s5;s6s7;s5;s6s9;s5;s2s3s4;s8;s9;s10;s11;s11;s11;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11015.inp" -scrdir="/scratch/" chk=000085554-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 000085554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000596 0.000165 0.002396 0.000822 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.361168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.3482874518 140 328 140 44 44 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 22 22 22 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 0 156.09779999999995 AuxInfo=1/0/N:11,9,10,8,5,6,7,12,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OO1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s3;s1s5;s6s7;s5;s6s9;s5;s2s3s4;s8;s9;s10;s11;s11;s11;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.698127 0.000000 4.809648 2.368068 0.000000 7.106181 2.325742 2.344848 0.000000 2.479665 5.379522 4.287669 6.567793 0.000000 3.703787 3.000881 1.423138 3.718829 2.866328 0.000000 1.410368 5.386689 3.719678 6.063604 1.423628 2.447122 0.000000 2.390833 4.396446 2.421221 4.738210 2.472848 1.418643 1.406726 0.000000 3.732341 4.281618 3.767708 5.836300 1.414042 2.436665 2.416010 2.801285 0.000000 4.233243 2.918792 2.504896 4.442381 2.482639 1.420312 2.824677 2.453985 1.410472 0.000000 2.954122 6.798753 5.805883 8.083190 1.518712 4.384996 2.559757 3.861723 2.570405 3.880065 0.000000 6.154917 1.265971 1.404304 1.398142 5.302395 2.538712 4.975566 3.767570 4.473152 3.068130 6.803231 0.000000 2.565723 4.931248 2.658480 4.749262 3.448907 2.201560 2.154852 1.096206 3.896966 3.459523 4.714429 4.060944 0.000000 4.632091 4.707436 4.658353 6.543598 2.163672 3.425275 3.411854 3.898158 1.096889 2.160740 2.768897 5.148658 4.993849 0.000000 5.323327 2.201262 2.753992 4.166819 3.471236 2.175694 3.915079 3.439802 2.189179 1.090423 4.758900 2.777629 4.362388 2.506194 0.000000 2.973686 7.419788 6.302151 8.594714 2.195692 4.913044 2.909365 4.241641 3.309676 4.539774 1.109566 7.357290 4.975882 3.538231 5.441483 0.000000 2.973772 7.419562 6.302124 8.594604 2.195678 4.913022 2.909400 4.241656 3.309599 4.539708 1.109562 7.357152 4.975908 3.538120 5.441386 1.792693 0.000000 4.037653 6.926174 6.298129 8.472604 2.166556 4.887006 3.468098 4.638878 2.666884 4.076238 1.102617 7.127600 5.588545 2.404317 4.765562 1.775412 1.775421 0.000000 4.767759 3.245801 1.021558 2.462204 4.772931 2.071537 3.920335 2.516484 4.508147 3.377765 6.261528 2.082095 2.305024 5.481368 3.754576 6.675948 6.675985 6.886046 0.000000 0.989363 7.370853 5.642464 7.969853 2.529557 4.428230 1.987012 3.231953 3.924690 4.707717 2.447616 6.942281 3.538621 4.654593 5.785836 2.321057 2.321235 3.546496 5.688804 0.000000 8.064278 2.515939 3.262371 1.016738 7.362373 4.566376 6.968958 5.681269 6.505355 5.094961 8.864056 2.060842 5.750951 7.102661 4.629274 9.403685 9.403535 9.168997 3.474922 8.904651 0.000000 7.034649 3.261503 2.579151 1.017617 6.856560 3.999925 6.151218 4.760870 6.311265 4.972053 8.372031 2.147213 4.536546 7.125059 4.883525 8.825592 8.825553 8.875616 2.267812 7.955637 1.753037 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,9,10,8,5,6,7,12,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:22OO1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s3;s1s5;s6s7;s5;s6s9;s5;s2s3s4;s8;s9;s10;s11;s11;s11;s3;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3927259 0.4628472 0.3887927 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= 4278 NPrTT= 22018 LenC2= 3964 LenP2D= 13841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.825794217291 -569.718785186149 0.107009031142 -570.005319699472 -0.286534513323 -570.031143150594 -0.025823451122 -570.100268634297 -0.069125483703 -570.115179132892 -0.014910498595 -570.115855487910 -0.000676355018 -570.115933276089 -0.000077788180 -570.115940712045 -0.000007435955 -570.115959520191 -0.000018808146 -570.115958321672 0.000001198519 -570.115959865624 -0.000001543952 -570.115959858546 0.000000007078 -570.115959879152 -0.000000020606 -570.115959881431 -0.000000002279 -570.115959881470 -0.000000000039 -570.115959881485 -0.000000000015 -570.115959881 17 5.674013703042e+02 -2.654351684478e+03 8.554860668402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.33D+02 1.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 7.59D+01 1.91D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.07D-01 7.83D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.40D-04 2.27D-03. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.45D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.94D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 5.87D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.162 -4.324 111.859 0.001 -0.001 49.682 289.064 3.967 244.523 0.005 -0.003 72.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.500S 2017-06-14T05:51:16.000+02:00 -18.78907 -18.72834 -14.03911 -14.02170 -10.03341 -9.96244 -9.95215 -9.90992 -9.90427 -9.90052 -9.90050 -9.88695 -0.96630 -0.95874 -0.86452 -0.82407 -0.76718 -0.70103 -0.66914 -0.63550 -0.57680 -0.55624 -0.53874 -0.51056 -0.50189 -0.46649 -0.43562 -0.41501 -0.40525 -0.39151 -0.38403 -0.37719 -0.35260 -0.34958 -0.34085 -0.33296 -0.31959 -0.30348 -0.29281 -0.25420 -0.22777 -0.21122 -0.19955 -0.18081 -0.03231 -0.02237 0.02173 0.02638 0.03282 0.07560 0.09731 0.10339 0.11022 0.11429 0.13975 0.14817 0.15481 0.16215 0.17180 0.17737 0.18887 0.20426 0.24086 0.24476 0.24990 0.26915 0.27096 0.29333 0.29979 0.30736 0.30957 0.31333 0.33733 0.34280 0.35015 0.36957 0.37248 0.38074 0.38791 0.40819 0.41337 0.42014 0.42915 0.44113 0.44123 0.44763 0.49181 0.50183 0.50905 0.52199 0.53470 0.56954 0.57111 0.58282 0.62314 0.63543 0.65341 0.70408 0.71144 0.71685 0.78452 0.78981 0.79943 0.80295 0.83500 0.85682 0.89284 0.92291 0.93804 0.94144 0.95694 0.99097 1.00087 1.02314 1.05365 1.05365 1.07698 1.10532 1.14479 1.15992 1.24648 1.29198 1.31666 1.32984 1.41428 1.46488 1.69641 1.72605 22.27912 22.38741 22.54493 22.58862 22.60907 22.67166 22.70479 22.79098 31.43968 31.50048 41.52349 41.55011 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 O O N N C C C C C C C C H H H H H H H H H H -0.437563 -0.289489 -0.476609 -0.662983 0.323739 0.525967 0.173234 -0.593068 -0.375114 -0.383448 -0.857444 0.263516 0.236992 0.226880 0.306847 0.230034 0.230051 0.250526 0.291660 0.366657 0.345847 0.303768 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.070905 -0.289489 -0.184950 -0.013368 0.323739 0.525967 0.173234 -0.356077 -0.148234 -0.076602 -0.146833 0.263516 0.00000 1.39831819e-01 1.16361930e+00 -3.32607634e-04 1.73162452e+02 -4.32404577e+00 1.11859170e+02 1.47615050e-03 -9.34903503e-04 4.96817706e+01 -0.0006 -0.0003 -0.0002 5.7299 11.7513 19.0934 51.9832 62.4708 130.7518 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 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