Gaussian 09 GINC-KIMIK2027 CBGUSER 000259160 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,12,8,10,7,9,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:26OON2N2C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s1;s5;s2;s4s8;s7;s9;s11;s12;s7;s7;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24244.inp" -scrdir="/scratch/" chk=000259160.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 000259160 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 5 7 6 9 5 6 6 10 8 11 15 16 10 17 12 18 19 20 13 21 14 22 23 24 25 26 1.3499 1.4796 1.3474 1.4812 1.3694 1.3803 1.3778 1.3618 1.4129 1.4944 1.1054 1.1055 1.3976 1.0841 1.4946 1.1053 1.1053 1.0991 1.3299 1.0955 1.3297 1.0967 1.082 1.0808 1.082 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 6 1 1 3 2 2 3 1 1 1 11 11 15 5 5 10 2 2 2 12 12 18 4 4 8 7 7 13 9 9 14 11 11 23 12 12 25 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 6 10 3 8 8 3 4 4 11 15 16 15 16 16 10 17 17 12 18 19 18 19 19 8 20 20 13 21 21 14 22 22 23 24 24 25 26 26 117.7489 117.1096 115.0141 115.7095 119.964 116.9893 123.0466 120.0657 113.5515 126.3828 102.8423 107.9937 107.9913 113.6726 113.6728 110.1254 116.7135 120.7163 122.5702 102.3646 108.1564 108.1554 113.6783 113.68 110.2455 123.1335 115.4431 121.4235 122.8892 114.2965 122.8142 122.9455 114.1478 122.9067 122.8807 124.2337 112.8856 122.8222 124.2684 112.9094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 9 9 6 6 6 6 6 5 5 10 10 6 6 1 1 3 3 1 1 15 15 16 16 5 5 17 17 2 2 18 18 19 19 7 7 21 21 9 9 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 5 5 7 7 7 6 6 9 9 9 5 5 6 6 6 6 10 10 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 8 11 15 16 3 4 12 18 19 1 8 2 4 2 3 8 20 10 17 10 17 13 21 13 21 13 21 4 20 4 20 14 22 14 22 14 22 23 24 23 24 25 26 25 26 -0.0054 179.9955 -179.9889 -59.5225 59.5455 -0.0014 179.9974 -179.9952 -59.6924 59.7005 -179.9984 0.0007 179.9999 0.0013 179.9996 -0.0017 0.0002 -179.9995 179.9971 -0.0035 -0.002 179.9974 179.9941 -0.0066 63.5137 -116.487 -63.5284 116.4709 0.0015 -179.9988 -179.9979 0.0018 -179.9962 0.0052 63.6146 -116.384 -63.6074 116.394 179.9975 0.0018 -0.0018 -179.9974 -179.9982 0.0013 0.0003 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5286 LenP2D= 17648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.10D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00618 0.00639 0.00837 0.00840 0.01766 0.01769 0.01977 0.01987 0.02032 0.02068 0.02091 0.02122 0.02147 0.02355 0.02387 0.03017 0.03017 0.03018 0.03018 0.06662 0.06681 0.06755 0.07132 0.11039 0.11136 0.13610 0.13629 0.13695 0.15994 0.16000 0.16000 0.16000 0.16000 0.16009 0.16053 0.21651 0.21937 0.22000 0.22406 0.23237 0.24399 0.24797 0.24970 0.25003 0.26023 0.28922 0.32192 0.32978 0.33086 0.33094 0.33106 0.33239 0.33775 0.34036 0.34152 0.34304 0.35305 0.35521 0.35755 0.35875 0.35915 0.36387 0.41476 0.43627 0.46173 0.48170 0.48996 0.52024 0.54574 0.55243 0.59556 0.60457 RFO step: Lambda=-4.68276631D-07. 1 2 0.00192761 0.00000066 0.00000033 0.00000002 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 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 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 2.60407 2.81471 2.60210 2.80886 2.56778 2.58433 2.57167 2.58674 2.67995 2.85719 2.09012 2.09011 2.66098 2.06016 2.85789 2.09084 2.09084 2.06885 2.55983 2.07392 2.55999 2.07367 2.06836 2.07362 2.06847 2.07387 2.05015 2.04952 2.02655 2.00504 2.08731 2.05798 2.13789 2.06655 1.99972 2.21692 1.85120 1.89808 1.89806 1.96745 1.96745 1.87972 2.02158 2.11871 2.14290 1.84742 1.90213 1.90212 1.96587 1.96586 1.87902 2.15839 2.01675 2.10804 2.17053 2.00710 2.10555 2.17222 2.00285 2.10811 2.11273 2.13502 2.03544 2.11227 2.13546 2.03545 0.00017 -3.14145 -3.14124 -1.02085 1.02156 0.00015 -3.14134 -3.14079 -1.02224 1.02387 3.14155 -0.00002 3.14158 -0.00013 -3.14157 0.00013 0.00000 3.14158 -3.14144 0.00005 0.00013 -3.14157 -3.14142 0.00020 1.06652 -2.07504 -1.06620 2.07543 -0.00012 3.14149 3.14158 0.00001 -3.14112 0.00053 1.06516 -2.07637 -1.06424 2.07741 3.14158 0.00004 -0.00004 -3.14159 -3.14154 0.00013 -0.00002 -3.14153 0.00000 -0.00003 0.00009 -0.00004 0.00012 0.00024 -0.00005 0.00012 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00002 0.00013 0.00027 0.00002 0.00004 0.00007 -0.00006 0.00000 0.00012 -0.00003 -0.00009 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00013 -0.00006 0.00023 0.00017 0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00005 0.00009 0.00005 0.00009 0.00012 0.00031 0.00016 0.00006 0.00007 0.00004 -0.00011 0.00026 -0.00009 -0.00017 -0.00024 0.00007 0.00008 0.00001 0.00001 0.00007 0.00000 0.00000 0.00000 -0.00029 0.00001 0.00002 0.00007 0.00007 0.00012 0.00006 0.00006 -0.00012 -0.00012 0.00008 0.00004 -0.00014 0.00010 0.00004 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00009 0.00008 0.00001 -0.00002 -0.00001 -0.00010 0.00007 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00007 -0.00008 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00011 0.00010 -0.00015 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00023 0.00013 -0.00037 0.00004 0.00039 -0.00013 0.00017 -0.00005 0.00003 0.00007 0.00007 -0.00002 0.00003 0.00016 0.00007 0.00007 -0.00004 0.00000 0.00004 -0.00001 0.00006 0.00004 -0.00004 0.00004 -0.00003 0.00022 0.00050 -0.00008 0.00005 0.00013 -0.00025 0.00012 0.00010 -0.00002 -0.00008 0.00033 0.00004 0.00004 -0.00013 -0.00012 -0.00015 -0.00005 -0.00017 0.00022 0.00045 0.00020 0.00020 -0.00025 -0.00025 -0.00030 0.00003 -0.00026 0.00023 0.00021 -0.00030 0.00009 0.00023 -0.00027 0.00004 0.00007 0.00031 -0.00038 0.00008 0.00030 -0.00037 0.00004 -0.00004 0.00003 0.00009 -0.00004 0.00012 -0.00018 0.00004 0.00011 -0.00003 -0.00010 -0.00001 -0.00022 0.00012 0.00020 -0.00013 0.00003 0.00007 0.00001 0.00004 -0.00007 -0.00005 0.00013 0.00014 -0.00006 -0.00005 0.00033 0.00034 0.00006 0.00002 0.00004 0.00000 0.00018 0.00019 -0.00021 -0.00020 0.00057 0.00058 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00010 0.00007 -0.00014 0.00021 0.00042 -0.00008 0.00017 -0.00004 0.00001 0.00004 0.00004 -0.00002 0.00003 0.00009 0.00002 0.00002 -0.00003 -0.00002 0.00006 -0.00003 0.00008 0.00009 0.00006 0.00009 0.00006 0.00034 0.00081 0.00008 0.00011 0.00020 -0.00021 0.00001 0.00037 -0.00012 -0.00025 0.00009 0.00012 0.00012 -0.00012 -0.00011 -0.00008 -0.00005 -0.00018 0.00022 0.00016 0.00022 0.00021 -0.00019 -0.00019 -0.00018 0.00009 -0.00020 0.00011 0.00009 -0.00021 0.00012 0.00009 -0.00017 0.00008 0.00013 0.00028 -0.00040 0.00013 0.00027 -0.00039 0.00005 -0.00005 0.00003 0.00000 0.00004 0.00014 -0.00020 0.00002 0.00001 0.00004 -0.00011 -0.00001 -0.00025 0.00014 0.00023 -0.00014 0.00003 0.00008 0.00002 0.00004 -0.00008 -0.00005 0.00012 0.00012 -0.00002 -0.00001 0.00026 0.00026 0.00007 0.00002 0.00004 0.00000 0.00016 0.00017 -0.00011 -0.00010 0.00041 0.00042 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 2.60402 2.81460 2.60217 2.80872 2.56799 2.58475 2.57159 2.58691 2.67991 2.85720 2.09016 2.09015 2.66096 2.06020 2.85798 2.09086 2.09086 2.06881 2.55981 2.07398 2.55995 2.07375 2.06845 2.07367 2.06856 2.07392 2.05050 2.05033 2.02663 2.00516 2.08751 2.05777 2.13790 2.06691 1.99960 2.21667 1.85129 1.89820 1.89819 1.96733 1.96733 1.87964 2.02153 2.11853 2.14312 1.84758 1.90235 1.90233 1.96568 1.96568 1.87884 2.15848 2.01655 2.10815 2.17062 2.00689 2.10567 2.17232 2.00268 2.10819 2.11285 2.13529 2.03504 2.11240 2.13573 2.03506 0.00021 -3.14150 -3.14121 -1.02084 1.02161 0.00029 -3.14154 -3.14076 -1.02223 1.02390 3.14144 -0.00003 3.14133 0.00001 -3.14134 -0.00001 0.00004 -3.14153 -3.14142 0.00009 0.00005 3.14156 -3.14130 0.00032 1.06650 -2.07506 -1.06594 2.07569 -0.00006 3.14151 -3.14156 0.00000 -3.14097 0.00070 1.06505 -2.07647 -1.06383 2.07784 3.14159 0.00005 -0.00004 -3.14158 -3.14153 0.00015 -0.00001 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000049 0.007718 0.001928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.322935e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 5 7 6 9 5 6 6 10 8 11 15 16 10 17 12 18 19 20 13 21 14 22 23 24 25 26 1.378 1.4895 1.377 1.4864 1.3588 1.3676 1.3609 1.3688 1.4182 1.512 1.106 1.106 1.4081 1.0902 1.5123 1.1064 1.1064 1.0948 1.3546 1.0975 1.3547 1.0973 1.0945 1.0973 1.0946 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 5 6 1 1 3 2 2 3 1 1 1 11 11 15 5 5 10 2 2 2 12 12 18 4 4 8 7 7 13 9 9 14 11 11 23 12 12 25 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 6 10 3 8 8 3 4 4 11 15 16 15 16 16 10 17 17 12 18 19 18 19 19 8 20 20 13 21 21 14 22 22 23 24 24 25 26 26 117.4652 117.4286 116.1125 114.8804 119.594 117.9138 122.4922 118.4045 114.5754 127.0201 106.0659 108.7521 108.7511 112.7266 112.7264 107.7001 115.8278 121.393 122.7792 105.8495 108.9843 108.9834 112.6361 112.6356 107.66 123.6669 115.5512 120.7819 124.3624 114.9986 120.639 124.4593 114.7549 120.7858 121.0504 122.3275 116.6222 121.0243 122.3529 116.6229 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 5 5 5 9 9 6 6 6 6 6 5 5 10 10 6 6 1 1 3 3 1 1 15 15 16 16 5 5 17 17 2 2 18 18 19 19 7 7 21 21 9 9 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 5 5 7 7 7 6 6 9 9 9 5 5 6 6 6 6 10 10 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 3 8 11 15 16 3 4 12 18 19 1 8 2 4 2 3 8 20 10 17 10 17 13 21 13 21 13 21 4 20 4 20 14 22 14 22 14 22 23 24 23 24 25 26 25 0.0095 -179.9918 -179.9798 -58.4902 58.5313 0.0086 -179.9857 -179.9539 -58.57 58.6632 179.9977 -0.0009 179.9992 -0.0072 -179.9987 0.0075 0.0003 -180.0008 -179.9912 0.0027 0.0075 180.0013 -179.9901 0.0116 61.107 -118.8913 -61.0886 118.9132 -0.0072 179.994 -180.0009 0.0003 -179.973 0.0306 61.0292 -118.9673 -60.9765 119.0271 179.9996 0.0022 -0.0023 -179.9996 -179.9972 0.0074 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,8,10,7,9,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:26OON2N2C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s1;s5;s2;s4s8;s7;s9;s11;s12;s7;s7;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711957 0.000000 2.354569 2.363095 0.000000 4.128889 2.279750 2.461598 0.000000 1.349869 3.568481 1.369422 2.779710 0.000000 3.572140 1.347414 1.380284 1.377752 2.319268 0.000000 1.479562 4.946581 2.725495 5.020665 2.423025 4.105000 0.000000 2.355709 4.069921 2.445745 2.426595 1.412860 2.724338 3.711971 0.000000 4.928360 1.481202 2.716728 3.644688 4.085326 2.414213 4.708695 4.970417 0.000000 3.612582 3.513841 2.789688 1.361840 2.392607 2.319633 4.815389 1.397556 4.733488 0.000000 2.324895 6.436795 4.174990 6.345129 3.603571 5.543762 1.494372 4.666616 6.175924 5.935322 0.000000 6.419120 2.318586 4.167172 4.581611 5.525046 3.592399 6.175084 6.285640 1.494589 5.831658 7.624912 0.000000 3.609536 7.308688 5.190518 7.497314 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85933 0.94806 0.88837 1.13281 1.03157 1.28368 0.31051 0.20450 0.46223 1.13234 0.85929 0.95402 0.87638 1.13377 1.02698 1.28056 0.30374 0.18395 0.45417 1.15965 0.83042 0.87541 0.73830 0.90382 1.13378 0.92128 -0.06957 0.30431 0.34928 1.15977 0.83031 0.89043 0.74105 1.10632 0.94148 0.87703 0.21325 -0.03089 0.29714 1.17442 0.81410 0.79113 0.21227 0.81429 0.92920 0.78992 -0.00442 0.04498 0.18886 1.17440 0.81431 0.79005 0.24588 0.83187 0.88543 0.80355 0.11360 0.11972 0.19238 1.17441 0.81411 0.75470 0.63384 0.94808 0.66534 0.98478 0.08180 0.03755 0.21135 1.17426 0.81420 0.74806 0.49767 0.94733 0.89515 0.82148 0.11801 0.05670 0.25883 1.17441 0.81412 0.75494 0.63039 0.94965 0.66492 0.98343 0.08438 0.04195 0.21067 1.17446 0.81417 0.77404 0.46976 0.88430 0.96087 0.72849 0.10556 0.13583 0.21679 1.17445 0.81411 0.76502 0.44058 0.88537 0.96329 0.74892 0.02131 0.05839 0.22490 1.17445 0.81410 0.76540 0.44504 0.88555 0.96435 0.74630 0.02550 0.05361 0.22126 1.17439 0.81430 0.75375 0.56234 0.94642 0.94087 0.75591 0.22983 0.11164 0.27284 1.17438 0.81430 0.75344 0.56065 0.94540 0.94060 0.75791 0.23112 0.11060 0.27625 0.50971 0.24759 0.50970 0.24760 0.51121 0.23053 0.51003 0.25066 0.51003 0.25067 0.51365 0.23646 0.51044 0.23587 0.50904 0.22933 0.51814 0.25264 0.51975 0.25874 0.51823 0.25275 0.52016 0.26035 2.2657 2.5977 -0.0322 3.4471 -82.6174 -73.7343 -85.6008 -6.9116 0.0209 0.0378 -1.9666 6.9165 -4.9500 -6.9116 0.0209 0.0378 10.0571 -19.8291 -2.1370 20.8858 25.8192 -0.9797 -1.8133 -9.6850 -0.8601 -0.4929 -3305.8348 -1575.7010 -101.1812 -27.7456 11.9441 -46.1575 2.5625 18.2968 3.5711 -838.9574 -685.4093 -343.9946 1.2262 5.0709 4.4458 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,8,10,7,9,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:26OON2N2C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s1;s5;s2;s4s8;s7;s9;s11;s12;s7;s7;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721668 0.000000 2.365317 2.357506 0.000000 4.166141 2.303618 2.441985 0.000000 1.378017 3.574781 1.358810 2.788201 0.000000 3.586481 1.376969 1.367567 1.360867 2.313521 0.000000 1.489478 4.920243 2.739610 5.039211 2.451686 4.107135 0.000000 2.395806 4.099334 2.434730 2.448193 1.418171 2.722731 3.751834 0.000000 4.900814 1.486386 2.714700 3.666352 4.073506 2.447650 4.638074 4.982960 0.000000 3.652539 3.538010 2.764247 1.368843 2.394593 2.300686 4.845134 1.408132 4.748333 0.000000 2.398130 6.432185 4.221148 6.422915 3.691620 5.583718 1.511959 4.786708 6.098475 6.042647 0.000000 6.413137 2.392560 4.197932 4.686461 5.553068 3.685932 6.095093 6.359456 1.512330 5.926127 7.521285 0.000000 3.705307 7.287234 5.247895 7.575352 4.927582 6.611106 2.536334 6.101048 6.710727 7.311518 1.354606 8.022275 0.000000 7.263552 3.700617 5.223457 6.004161 6.576360 4.923587 6.700013 7.520047 2.537864 7.203418 8.016320 1.354687 8.306303 0.000000 2.121577 4.609787 2.669677 5.003605 2.721525 3.963114 1.106043 4.058181 4.193868 4.990384 2.191228 5.595771 2.915387 6.142426 0.000000 2.121562 4.610594 2.670363 5.004143 2.721796 3.963778 1.106041 4.058278 4.194896 4.990696 2.191225 5.596376 2.915274 6.143160 1.786204 0.000000 2.646781 5.189523 3.418965 3.439281 2.193272 3.812900 4.129792 1.090190 6.042263 2.198545 4.866380 7.438925 6.219616 8.579881 4.568476 4.568361 0.000000 4.587491 2.122146 2.645549 3.989011 3.926842 2.721798 4.190345 4.960006 1.106423 4.914593 5.596677 2.190737 6.151311 2.915609 3.951515 3.526104 5.967611 0.000000 4.589103 2.122135 2.646954 3.989280 3.928226 2.722438 4.192233 4.961064 1.106424 4.915177 5.598322 2.190731 6.152992 2.915286 3.526881 3.954674 5.968731 1.786364 0.000000 4.566023 4.390243 3.858324 2.089265 3.406482 3.280848 5.850614 2.181579 5.705750 1.094786 6.962726 6.775715 8.265319 8.090338 6.026653 6.026913 2.558756 5.915705 5.916106 0.000000 2.427541 6.963491 4.640932 6.593136 3.805414 5.951923 2.211993 4.629774 6.829655 5.989274 1.097470 8.300671 2.134165 8.903520 2.963991 2.964103 4.462812 6.364447 6.365882 6.795754 0.000000 6.946798 2.416948 4.617872 4.517473 5.924674 3.793709 6.829220 6.515027 2.209326 5.850882 8.302309 1.097340 8.910566 2.135663 6.366643 6.366890 7.605081 2.961476 2.961785 6.568237 9.002510 0.000000 4.525575 8.359704 6.267954 8.540388 5.826686 7.635287 3.530540 6.899349 7.805081 8.175848 2.135986 9.113465 1.094530 9.371733 3.940480 3.940397 6.882040 7.235998 7.237554 9.080115 2.478464 10.005072 0.000000 4.211522 7.096900 5.299310 7.719035 5.259707 6.618841 2.813148 6.557176 6.316228 7.647524 2.151464 7.509294 1.097310 7.636164 2.935269 2.935036 6.835388 5.738224 5.740046 8.662984 3.123457 8.468525 1.865065 0.000000 8.336792 4.519461 6.243775 6.796122 7.601889 5.821013 7.794504 8.479658 3.531596 8.057091 9.107229 2.135835 9.370839 1.094586 7.227122 7.227629 9.552990 3.940501 3.940295 8.882950 9.998048 2.480494 10.428582 8.669541 0.000000 7.069656 4.209174 5.274972 6.471105 6.580767 5.258910 6.300108 7.676537 2.815898 7.558147 7.499225 2.151908 7.632476 1.097442 5.723507 5.724630 8.692518 2.936587 2.935913 8.521305 8.457528 3.124775 8.667250 6.871724 1.865233 0.000000 0.7516700 0.3973049 0.2607832 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5288 LenP2D= 17610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.12D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.057082679132 -647.105104319805 -0.048021640673 -647.262885398312 -0.157781078507 -647.267220340688 -0.004334942376 -647.291905837986 -0.024685497297 -647.293691391753 -0.001785553767 -647.293821766236 -0.000130374483 -647.293846267390 -0.000024501154 -647.293847954781 -0.000001687391 -647.293769768608 0.000078186173 -647.293769898699 -0.000000130090 -647.293769894025 0.000000004674 -647.293769992445 -0.000000098420 -647.293769993967 -0.000000001522 -647.293769994232 -0.000000000265 -647.293769994256 -0.000000000024 -647.293769994263 -0.000000000007 -647.293769994 17 6.447261894678e+02 -3.157673593944e+03 1.041721415515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.91389081e-01 1.02199518e+00 -1.26613857e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009112661 0.002452719 -0.000101140 -0.005388444 0.004775563 0.000032151 -0.004813314 -0.007291480 0.000076988 -0.004979902 0.010236111 0.000003417 -0.018891388 -0.006438080 0.000209163 0.022193131 -0.023946740 -0.000109424 -0.002419596 -0.007174782 0.000067234 0.003666767 -0.000688634 -0.000026742 0.000940775 -0.008669186 0.000018685 -0.004831715 -0.004291603 0.000060677 -0.003913064 -0.011652825 0.000085208 0.003162502 -0.011894821 0.000021001 0.015457599 0.019568039 -0.000225315 -0.015382454 0.019873376 0.000062537 -0.000950430 0.002987142 0.001999684 -0.000989203 0.002964295 -0.002017371 0.004006082 -0.002001940 -0.000028374 0.001145704 0.002926076 -0.001849461 0.001175873 0.002942236 0.001809719 0.000792939 0.002618599 -0.000019210 0.002113503 0.001068756 -0.000025768 -0.001410140 0.001711934 0.000006356 0.010374949 -0.002062973 -0.000090760 -0.010967724 0.006885531 0.000071524 -0.010400022 -0.001849555 0.000106002 0.011194913 0.006952244 -0.000136781 0.023946740 0.007349823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.301119886522 -647.301133785151 -0.000013898628 -647.301131274349 0.000002510801 -647.301029447803 0.000101826547 -647.301029259259 0.000000188544 -647.301029679830 -0.000000420572 -647.301029721248 -0.000000041418 -647.301029731065 -0.000000009817 -647.301029731915 -0.000000000849 -647.301029731957 -0.000000000042 -647.301029731948 0.000000000009 -647.301029732 11 6.442810398141e+02 -3.146264575538e+03 1.036264765992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.816211 -18.806312 -14.018673 -14.006467 -10.028930 -10.018656 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0.572675 0.588923 0.600606 0.649016 0.665085 0.674604 0.727010 0.767990 0.773830 0.794372 0.809568 0.815981 0.838329 0.856743 0.892532 0.896000 0.911315 0.924123 0.943633 0.957153 1.000275 1.053358 1.066934 1.080476 1.098511 1.107049 1.150531 1.166006 1.175925 1.188987 1.207219 1.216063 1.317436 1.330628 1.367023 1.422044 1.442226 1.742928 1.776832 22.321337 22.385660 22.397427 22.421505 22.497915 22.541643 22.557369 22.666362 22.672489 22.679662 31.506124 31.523016 41.524919 41.537097 29.115606 29.115500 22.044767 22.045759 15.957277 15.956523 15.958621 15.958632 15.956160 15.953963 15.956383 15.956332 15.957006 15.957044 2.396405 2.526259 2.037137 2.152853 1.668281 1.595364 1.720533 1.690747 1.722663 1.797503 1.803551 1.347134 1.395800 1.668493 1.506932 1.634507 1.198134 1.191628 1.403622 1.168950 1.130587 1.363976 1.111682 1.492539 1.512721 1.502939 1.852969 1.442434 1.633065 2.063040 1.455666 1.909526 2.026747 1.184936 1.178182 1.843676 1.919766 1.855362 1.764306 1.317238 1.365836 2.065459 2.094502 2.191699 1.458270 1.441904 1.306231 1.151731 1.198049 1.505519 1.661512 1.480795 1.474411 1.674028 1.402573 1.718998 1.631128 1.113194 1.678227 1.579846 0.957242 1.902446 1.045690 1.361969 1.869862 1.721506 1.072703 1.738189 1.218227 1.479660 1.697440 1.288832 1.273659 1.407235 1.477836 1.483631 1.796919 1.896811 1.882075 1.398953 1.543258 2.120117 1.475673 1.560928 1.216734 1.905622 2.214741 2.669738 2.196450 1.360099 2.348768 2.261929 2.524722 2.862775 3.202206 2.531304 2.122418 2.524137 2.156398 2.402219 2.204204 1.902262 2.097220 2.458733 2.740324 2.607159 2.755894 2.764148 2.865092 2.851769 2.823812 2.884859 2.614420 2.970475 2.967489 2.862421 2.834712 2.798059 2.775256 2.562306 2.651717 2.557535 2.768838 2.744822 2.691514 2.654953 2.720854 2.895610 2.739443 2.958088 2.934234 2.911387 3.830259 3.790954 5.342104 5.388699 57.401804 57.398982 57.398552 57.400721 57.398782 57.391081 57.391885 57.391498 57.396350 57.394807 80.072851 80.070348 105.845082 105.842348 6.442810398141D+02 PT670S 2018-02-21T09:31:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.253371 -0.205204 -0.146688 -0.025892 0.245266 0.028832 -0.305968 -0.331697 -0.308848 -0.264267 -0.096330 -0.095573 -0.562304 -0.564653 0.242698 0.242694 0.258261 0.239307 0.239303 0.249884 0.253684 0.261624 0.229218 0.221510 0.229023 0.219490 0.00000 -10.01866 -9.96938 -9.96313 -9.95815 -9.92376 -9.92156 -9.91497 -9.90674 -9.90091 -1.00661 -0.99604 -0.90296 -0.82822 -0.74446 -0.72823 -0.70944 -0.65281 -0.63779 -0.58845 -0.58551 -0.52120 -0.51616 -0.50192 -0.49870 -0.45557 -0.44342 -0.42843 -0.42793 -0.41997 -0.41088 -0.39147 -0.39003 -0.37501 -0.36735 -0.33645 -0.33468 -0.32432 -0.31431 -0.29905 -0.29656 -0.27184 -0.25828 -0.23960 -0.23365 -0.21664 -0.21320 -0.07017 -0.05568 -0.04032 -0.03358 0.03348 0.04289 0.07158 0.08515 0.10119 0.11245 0.11860 0.12365 0.12866 0.13365 0.14562 0.15330 0.15995 0.16606 0.17047 0.18339 0.18852 0.20605 0.20983 0.21360 0.22462 0.23040 0.23994 0.25679 0.25933 0.26828 0.27837 0.27956 0.28390 0.30398 0.30715 0.30829 0.31097 0.32180 0.32470 0.33768 0.35123 0.35380 0.35868 0.36855 0.37721 0.37855 0.38632 0.39174 0.39255 0.39860 0.41291 0.44323 0.44889 0.48008 0.49422 0.53014 0.53959 0.54083 0.55756 0.56701 0.57268 0.58892 0.60061 0.64902 0.66509 0.67460 0.72701 0.76799 0.77383 0.79437 0.80957 0.81598 0.83833 0.85674 0.89253 0.89600 0.91131 0.92412 0.94363 0.95715 1.00027 1.05336 1.06693 1.08048 1.09851 1.10705 1.15053 1.16601 1.17592 1.18899 1.20722 1.21606 1.31744 1.33063 1.36702 1.42204 1.44223 1.74293 1.77683 22.32134 22.38566 22.39743 22.42151 22.49792 22.54164 22.55737 22.66636 22.67249 22.67966 31.50612 31.52302 41.52492 41.53710 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 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 -18.81621 -18.80631 -14.01867 -14.00647 -10.02893 -10.01866 -9.96938 -9.96313 -9.95815 -9.92376 -9.92156 -9.91497 -9.90674 -9.90091 -1.00661 -0.99604 -0.90296 -0.82822 -0.74446 -0.72823 -0.70944 -0.65281 -0.63779 -0.58845 -0.58551 -0.52120 -0.51616 -0.50192 -0.49870 -0.45557 -0.44342 -0.42843 -0.42793 -0.41997 -0.41088 -0.39147 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13235 0.85931 0.94871 0.89800 1.12526 1.01773 1.28585 0.32555 0.20685 0.46644 1.13237 0.85930 0.95283 0.88643 1.12960 1.01248 1.28424 0.32276 0.18528 0.46007 1.15961 0.83046 0.87459 0.72204 0.91178 1.14411 0.91935 -0.08277 0.30355 0.34354 1.15976 0.83031 0.89104 0.73952 1.10295 0.94909 0.87608 0.20877 -0.03596 0.29348 1.17445 0.81412 0.79006 0.22852 0.81099 0.92238 0.78805 0.00256 0.04188 0.18926 1.17439 0.81433 0.78893 0.24621 0.82818 0.88651 0.80697 0.12064 0.11454 0.19065 1.17441 0.81415 0.75194 0.63578 0.94215 0.66558 0.98358 0.08687 0.03987 0.20309 1.17428 0.81422 0.74824 0.50875 0.94329 0.89254 0.81542 0.11390 0.05406 0.25796 1.17441 0.81416 0.75202 0.62981 0.94211 0.66852 0.98137 0.08886 0.04349 0.20220 1.17448 0.81418 0.77451 0.47242 0.87820 0.96183 0.72702 0.10162 0.14061 0.21884 1.17448 0.81414 0.76441 0.45429 0.88249 0.95151 0.74229 0.03586 0.04702 0.23657 1.17449 0.81413 0.76491 0.45770 0.88404 0.95184 0.73903 0.04133 0.04216 0.23335 1.17443 0.81434 0.75293 0.57913 0.93718 0.92639 0.75154 0.22607 0.10768 0.27816 1.17443 0.81434 0.75246 0.57765 0.93580 0.92590 0.75400 0.22704 0.10727 0.28202 0.50924 0.24861 0.50925 0.24861 0.50800 0.23429 0.50949 0.25317 0.50950 0.25318 0.51506 0.23196 0.51029 0.24257 0.50966 0.23643 0.51198 0.26208 0.51246 0.27139 0.51207 0.26254 0.51272 0.27362 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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.266050 -0.225356 -0.126266 -0.015026 0.237735 0.028660 -0.297412 -0.322673 -0.296937 -0.263710 -0.103051 -0.102980 -0.547842 -0.550904 0.242146 0.242135 0.257710 0.237335 0.237315 0.252985 0.247140 0.253912 0.225946 0.216149 0.225387 0.213652 0.00000 9.29465593e-01 9.24982910e-01 -1.25175893e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3625 2.3511 -0.0318 3.3331 -83.4556 -73.5693 -86.1019 -7.0525 0.0215 0.0314 -2.4134 7.4730 -5.0596 -7.0525 0.0215 0.0314 11.4438 -19.9794 -2.1589 22.7549 27.7664 -0.9878 -1.7597 -9.2714 -0.8728 -0.5090 -3177.5470 -1706.7211 -101.9005 -32.7612 10.9406 -54.8429 2.7999 17.8041 3.9402 -855.5786 -669.0141 -372.0185 1.4196 5.0295 3.4479 0 -647.3010297 5.472E-9 6.413E-5 -1.7942767,5.5559967,-3.7617199,-5.2433507,0.0159686,0.0233703 C01 [X(C10H12N2O2)] 0.9294656 0.9249829 -0.0125176 @ -0.000048361 0.000024392 -0.000001286 0.000045665 0.000126601 0.000003062 0.000127735 0.000084949 0.000001814 -0.000066089 0.000098524 0.000005579 0.000103112 -0.000049907 0.000007192 -0.000231641 -0.000185277 -0.000016235 0.000061600 -0.000132159 0.000000951 -0.000015518 -0.000028949 -0.000002474 -0.000080992 -0.000194036 0.000002277 0.000128048 -0.000043078 0.000002860 0.000008168 0.000085790 -0.000000721 -0.000021048 0.000118177 -0.000000469 -0.000058535 -0.000107258 0.000001566 0.000054540 -0.000111772 -0.000001764 -0.000002046 0.000024950 -0.000006808 -0.000002382 0.000027546 0.000004706 0.000027442 0.000021885 -0.000001001 0.000000127 0.000041607 -0.000005837 0.000000847 0.000043776 0.000007264 -0.000028459 0.000014767 -0.000000303 -0.000006223 -0.000036410 -0.000001881 -0.000005065 -0.000032672 0.000002881 0.000028003 0.000048055 -0.000001184 0.000029055 0.000052023 -0.000000411 -0.000024766 0.000052955 0.000000685 -0.000023215 0.000055523 -0.000000461 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,8,10,7,9,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:26OON2N2C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s1;s5;s2;s4s8;s7;s9;s11;s12;s7;s7;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259160 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,12,8,10,7,9,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:26OON2N2C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s1;s5;s2;s4s8;s7;s9;s11;s12;s7;s7;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24690.inp" -scrdir="/scratch/" chk=000259160-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 000259160 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000232 0.000064 0.008300 0.002620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.342689e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.4177543724 164 384 164 51 51 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 26 26 26 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,8,10,7,9,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:26OON2N2C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s1;s5;s2;s4s8;s7;s9;s11;s12;s7;s7;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721667 0.000000 2.365317 2.357506 0.000000 4.166141 2.303617 2.441985 0.000000 1.378016 3.574781 1.358809 2.788201 0.000000 3.586481 1.376969 1.367567 1.360867 2.313521 0.000000 1.489478 4.920243 2.739609 5.039211 2.451686 4.107134 0.000000 2.395806 4.099333 2.434730 2.448193 1.418171 2.722731 3.751834 0.000000 4.900813 1.486386 2.714700 3.666352 4.073506 2.447650 4.638074 4.982960 0.000000 3.652539 3.538010 2.764248 1.368844 2.394594 2.300687 4.845134 1.408131 4.748333 0.000000 2.398130 6.432184 4.221148 6.422915 3.691620 5.583718 1.511959 4.786708 6.098475 6.042647 0.000000 6.413137 2.392560 4.197932 4.686460 5.553068 3.685932 6.095093 6.359456 1.512330 5.926128 7.521285 0.000000 3.705307 7.287233 5.247894 7.575351 4.927581 6.611106 2.536333 6.101048 6.710726 7.311518 1.354606 8.022274 0.000000 7.263552 3.700617 5.223458 6.004161 6.576360 4.923588 6.700013 7.520047 2.537864 7.203419 8.016320 1.354688 8.306303 0.000000 2.121577 4.609786 2.669677 5.003605 2.721525 3.963114 1.106043 4.058181 4.193868 4.990384 2.191228 5.595770 2.915387 6.142426 0.000000 2.121562 4.610594 2.670363 5.004143 2.721795 3.963778 1.106041 4.058278 4.194896 4.990696 2.191224 5.596376 2.915273 6.143161 1.786204 0.000000 2.646781 5.189523 3.418965 3.439282 2.193273 3.812900 4.129792 1.090191 6.042264 2.198544 4.866380 7.438926 6.219615 8.579882 4.568476 4.568361 0.000000 4.587491 2.122146 2.645549 3.989011 3.926842 2.721798 4.190346 4.960006 1.106423 4.914594 5.596677 2.190737 6.151311 2.915609 3.951515 3.526105 5.967612 0.000000 4.589103 2.122135 2.646954 3.989279 3.928226 2.722437 4.192233 4.961063 1.106424 4.915177 5.598322 2.190731 6.152992 2.915287 3.526880 3.954674 5.968731 1.786364 0.000000 4.566022 4.390243 3.858324 2.089266 3.406482 3.280849 5.850613 2.181579 5.705750 1.094786 6.962726 6.775715 8.265319 8.090339 6.026653 6.026913 2.558756 5.915705 5.916107 0.000000 2.427542 6.963491 4.640932 6.593136 3.805414 5.951923 2.211993 4.629774 6.829655 5.989275 1.097470 8.300671 2.134164 8.903521 2.963992 2.964103 4.462813 6.364448 6.365882 6.795755 0.000000 6.946799 2.416949 4.617873 4.517473 5.924674 3.793709 6.829221 6.515027 2.209327 5.850883 8.302310 1.097341 8.910566 2.135663 6.366643 6.366890 7.605082 2.961476 2.961786 6.568238 9.002511 0.000000 4.525575 8.359704 6.267954 8.540387 5.826685 7.635287 3.530539 6.899349 7.805080 8.175847 2.135986 9.113464 1.094530 9.371733 3.940480 3.940396 6.882040 7.235998 7.237554 9.080114 2.478463 10.005072 0.000000 4.211523 7.096900 5.299311 7.719035 5.259708 6.618841 2.813148 6.557176 6.316228 7.647525 2.151464 7.509295 1.097310 7.636165 2.935269 2.935036 6.835389 5.738225 5.740047 8.662985 3.123457 8.468526 1.865065 0.000000 8.336792 4.519461 6.243775 6.796121 7.601889 5.821013 7.794505 8.479658 3.531596 8.057092 9.107230 2.135836 9.370839 1.094586 7.227122 7.227630 9.552991 3.940501 3.940295 8.882950 9.998049 2.480494 10.428582 8.669542 0.000000 7.069655 4.209175 5.274971 6.471104 6.580766 5.258909 6.300108 7.676537 2.815898 7.558147 7.499225 2.151908 7.632475 1.097442 5.723506 5.724629 8.692518 2.936587 2.935912 8.521305 8.457528 3.124776 8.667250 6.871724 1.865233 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,8,10,7,9,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2,12.2/rA:26OON2N2C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s3;s2s3s4;s1;s5;s2;s4s8;s7;s9;s11;s12;s7;s7;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7516700 0.3973049 0.2607832 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= 5886 NPrTT= 30220 LenC2= 5288 LenP2D= 17610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.12D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.078746070807 -647.124196525699 -0.045450454892 -647.275854288009 -0.151657762310 -647.280933671621 -0.005079383612 -647.299289622128 -0.018355950507 -647.301028405781 -0.001738783652 -647.301116543839 -0.000088138058 -647.301134801378 -0.000018257539 -647.301136119312 -0.000001317935 -647.301028670578 0.000107448735 -647.301028799087 -0.000000128509 -647.301028786020 0.000000013066 -647.301028896007 -0.000000109986 -647.301028897249 -0.000000001242 -647.301028897506 -0.000000000258 -647.301028897538 -0.000000000032 -647.301028897547 -0.000000000009 -647.301028898 17 6.442810439777e+02 -3.146264600763e+03 1.036264773516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 2.88D+02 9.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.56D+02 2.23D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 7.40D-01 9.31D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 7.43D-04 2.86D-03. 55 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.47D-07 4.22D-05. 11 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.23D-11 3.81D-07. 1 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 8.04D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.854 1.780 169.468 0.002 -0.007 58.996 279.573 -2.826 305.356 -0.006 -0.015 88.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1009.600S 2018-02-21T09:35:35.000+01:00 -18.81621 -18.80631 -14.01867 -14.00647 -10.02893 -10.01866 -9.96938 -9.96313 -9.95815 -9.92376 -9.92156 -9.91497 -9.90674 -9.90091 -1.00661 -0.99604 -0.90296 -0.82822 -0.74446 -0.72823 -0.70944 -0.65281 -0.63779 -0.58845 -0.58551 -0.52120 -0.51616 -0.50192 -0.49870 -0.45557 -0.44342 -0.42843 -0.42793 -0.41997 -0.41088 -0.39147 -0.39003 -0.37501 -0.36735 -0.33645 -0.33468 -0.32432 -0.31431 -0.29905 -0.29656 -0.27184 -0.25828 -0.23960 -0.23365 -0.21664 -0.21320 -0.07017 -0.05568 -0.04032 -0.03358 0.03348 0.04289 0.07158 0.08515 0.10119 0.11245 0.11860 0.12365 0.12866 0.13365 0.14562 0.15330 0.15995 0.16606 0.17047 0.18339 0.18852 0.20605 0.20983 0.21360 0.22462 0.23040 0.23994 0.25679 0.25933 0.26828 0.27837 0.27956 0.28390 0.30398 0.30715 0.30829 0.31097 0.32180 0.32470 0.33768 0.35123 0.35380 0.35868 0.36855 0.37721 0.37855 0.38632 0.39174 0.39255 0.39860 0.41291 0.44323 0.44889 0.48008 0.49422 0.53014 0.53959 0.54083 0.55756 0.56701 0.57268 0.58892 0.60061 0.64902 0.66509 0.67461 0.72701 0.76799 0.77383 0.79437 0.80957 0.81598 0.83833 0.85674 0.89253 0.89600 0.91132 0.92412 0.94363 0.95715 1.00027 1.05336 1.06693 1.08048 1.09851 1.10705 1.15053 1.16601 1.17593 1.18899 1.20722 1.21606 1.31744 1.33063 1.36702 1.42205 1.44223 1.74293 1.77683 22.32134 22.38566 22.39743 22.42151 22.49792 22.54164 22.55737 22.66636 22.67249 22.67966 31.50612 31.52302 41.52492 41.53710 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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.266050 -0.225355 -0.126266 -0.015027 0.237738 0.028657 -0.297412 -0.322671 -0.296941 -0.263710 -0.103048 -0.102977 -0.547842 -0.550905 0.242148 0.242132 0.257709 0.237337 0.237316 0.252985 0.247139 0.253910 0.225946 0.216148 0.225388 0.213652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.266050 -0.225355 -0.126266 -0.015027 0.237738 0.028657 0.186868 -0.064962 0.177712 -0.010725 0.144091 0.150933 -0.105748 -0.111865 0.00000 9.27460568e-01 -9.27078403e-01 -1.24707884e-04 1.60854438e+02 1.77966755e+00 1.69467634e+02 1.90762877e-03 -6.82293106e-03 5.89960596e+01 -104.3781 -99.5161 -8.8592 -8.7494 -5.1770 0.0002 0.0005 0.0011 44.8052 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 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 -104.3768 -99.5152 44.7949 46.0307 56.6841 80.7707 121.8959 125.6023 202.2169 226.6604 239.2451 298.6188 334.7299 351.1005 457.1197 483.9343 542.5669 546.5560 548.8720 603.0475 623.7220 675.8695 749.0659 767.9675 823.4176 890.9800 901.8759 920.0946 933.6885 936.9659 951.5477 960.0823 977.2768 978.6636 985.3686 1003.0345 1006.0307 1033.2298 1073.2258 1136.0118 1139.0226 1179.5826 1181.7110 1246.2063 1274.2988 1276.1590 1284.7817 1293.5388 1308.2162 1325.5396 1376.2454 1404.4909 1429.5412 1429.8927 1459.6879 1461.8509 1531.3344 1541.9265 1662.8341 1663.1826 2988.8697 2994.0951 3046.0884 3051.7551 3092.3971 3093.8993 3130.7681 3133.0789 3152.6121 3203.3192 3204.6806 3207.0017 1.8802 1.9085 4.3157 2.8830 4.1907 1.9636 4.2088 3.0081 5.6386 11.3520 3.3717 4.6107 4.8319 3.5887 3.5294 3.8599 4.2248 1.3597 1.3665 9.1303 8.9600 5.5452 7.7594 5.6042 1.4909 2.5125 2.1447 7.8010 1.3087 1.3087 3.5711 1.3936 1.2370 1.2165 4.1172 1.4453 1.4278 4.8740 1.5677 2.0839 2.1560 1.0644 1.0636 2.4485 1.3217 1.6769 3.0739 2.1293 1.6098 1.5174 4.1288 2.0810 1.2207 1.2229 1.1215 1.0950 5.5629 7.1393 4.9351 4.9349 1.0567 1.0569 1.1055 1.1057 1.0618 1.0616 1.0941 1.0941 1.0920 1.1136 1.1138 1.0965 0.0121 0.0111 0.0051 0.0036 0.0079 0.0075 0.0368 0.0280 0.1358 0.3436 0.1137 0.2422 0.3190 0.2606 0.4345 0.5326 0.7328 0.2393 0.2426 1.9563 2.0537 1.4924 2.5652 1.9474 0.5956 1.1751 1.0278 3.8911 0.6722 0.6769 1.9051 0.7569 0.6961 0.6865 2.3553 0.8567 0.8514 3.0657 1.0639 1.5845 1.6480 0.8726 0.8751 2.2404 1.2645 1.6091 2.9895 2.0992 1.6232 1.5708 4.6075 2.4186 1.4698 1.4732 1.4078 1.3787 7.6859 10.0008 8.0398 8.0428 5.5619 5.5823 6.0436 6.0670 5.9827 5.9873 6.3185 6.3277 6.3947 6.7325 6.7393 6.6445 1.4978 4.3185 0.6996 0.0485 0.0248 0.2390 1.7748 14.7709 1.5324 4.5996 0.5054 6.1615 2.0370 4.9135 0.0032 4.1423 1.9285 0.9518 34.2308 0.8850 2.9042 2.2812 4.4435 1.4799 60.1289 4.5060 11.7888 8.9188 52.1176 90.9445 2.0451 0.3114 0.5779 44.9907 106.2613 5.9759 19.2623 124.8997 17.9704 3.3876 0.8337 0.0072 1.7323 290.1957 18.4061 4.1374 42.1899 105.9880 144.7615 4.1773 214.4534 237.0452 10.9161 18.7046 22.2941 7.1842 310.2793 253.8615 6.3868 14.7711 11.5675 12.4261 20.5091 20.2956 8.6627 8.2974 3.3870 2.4009 19.7955 24.3220 20.2241 2.0341 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 0.03 -0.01 0.10 0.12 0.01 -0.10 0.12 0.00 0.00 -0.05 0.00 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.66 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 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