Gaussian 09 GINC-KIMIK2035 CBGUSER 000292351 EM64L-G09RevD.01 10-Apr-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 272.1714999999998 0 1 AuxInfo=1/0/N:21,19,20,17,15,16,13,18,12,7,9,8,14,10,11,5,6,1,2,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s7s9;s2s5s7;s8;s8;s6s12;s9;s9;s13;s14s17;s15;s16;s19s20;s7;s7;s5;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19061.inp" -scrdir="/scratch/" chk=000292351.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 000292351 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 10 11 6 6 8 11 24 14 10 11 22 23 12 13 10 15 16 14 25 17 26 18 19 27 20 28 18 29 30 21 31 21 32 33 1.2175 1.2161 1.2203 1.2203 1.4276 1.4037 1.0418 1.4865 1.5148 1.5194 1.1186 1.117 1.4091 1.4107 1.486 1.4039 1.4062 1.3981 1.0953 1.394 1.099 1.3995 1.3955 1.0933 1.3966 1.0947 1.3986 1.0921 1.0937 1.4003 1.0897 1.3984 1.09 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 8 11 3 3 4 10 10 10 11 11 22 5 5 12 10 10 15 1 1 7 2 2 5 8 8 14 8 8 17 6 6 12 9 9 19 9 9 20 13 13 18 14 14 17 15 15 21 16 16 21 19 19 20 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 24 24 4 14 14 11 22 23 22 23 23 12 13 13 15 16 16 7 9 9 5 7 7 14 25 25 17 26 26 12 18 18 19 27 27 20 28 28 18 29 29 17 30 30 21 31 31 21 32 32 20 33 33 125.3907 116.0862 118.1562 124.724 117.5694 117.7065 116.8287 111.6582 108.1997 106.9117 108.5581 103.8827 117.1713 122.8371 119.9858 122.5862 117.8162 119.5901 120.2311 121.7159 118.0063 123.4387 120.8489 115.6602 118.6031 121.6815 119.7153 119.9018 120.0958 120.0021 118.7561 119.1831 122.0608 120.1265 120.0994 119.7726 120.1489 119.3232 120.5274 120.9194 119.5204 119.5602 118.5285 120.2721 121.1994 120.0431 119.9871 119.9695 119.9586 119.9208 120.1201 120.1293 119.8856 119.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 24 24 8 8 24 24 3 3 4 4 11 11 22 22 23 23 10 10 22 22 23 23 5 5 13 13 5 5 12 12 15 15 16 16 10 10 16 16 10 10 15 15 8 8 25 25 8 8 26 26 6 6 12 12 9 9 27 27 9 9 28 28 13 13 29 29 15 15 31 31 16 16 32 32 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 12 13 12 13 2 7 2 7 12 18 12 18 1 9 1 9 1 9 2 5 2 5 2 5 14 25 14 25 17 26 17 26 1 7 1 7 19 27 19 27 20 28 20 28 6 18 6 18 18 29 18 29 17 30 17 30 21 31 21 31 21 32 21 32 14 30 14 30 20 33 20 33 19 33 19 33 -175.7618 5.1097 -2.8748 177.9967 -1.3195 -178.7052 -174.073 8.5414 179.122 -0.8652 -0.9458 179.0669 39.7168 -142.7262 163.193 -19.25 -83.0841 94.4729 140.8314 -41.7097 14.9536 -167.5875 -96.5531 80.9057 -178.8819 1.1905 0.2727 -179.6549 178.9347 -1.265 -0.1701 179.6302 -164.5226 17.9588 14.4742 -163.0445 179.473 -0.0876 0.4934 -179.0672 -179.7407 -0.003 -0.7127 179.0249 179.8082 -0.205 -0.2628 179.7241 -0.0091 179.9653 -179.8096 0.1648 -179.9836 0.0733 0.0296 -179.9135 -0.0096 -179.8472 179.5524 -0.2852 0.4471 -179.8126 -179.2874 0.4529 0.0796 -179.9778 -179.8948 0.0478 -0.2599 179.9143 179.5777 -0.248 0.0405 179.8662 -179.6992 0.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9162 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00521 0.00549 0.00826 0.01292 0.01526 0.01647 0.01742 0.01808 0.01977 0.02019 0.02037 0.02060 0.02070 0.02094 0.02097 0.02102 0.02104 0.02110 0.02113 0.02119 0.02122 0.02137 0.02140 0.03040 0.03215 0.04252 0.04472 0.06182 0.09513 0.10638 0.15223 0.15305 0.15984 0.15997 0.16000 0.16001 0.16002 0.16008 0.16028 0.16057 0.16237 0.19926 0.21982 0.22001 0.22029 0.23140 0.23528 0.23571 0.23706 0.23996 0.24879 0.25000 0.25037 0.25108 0.25488 0.28088 0.28990 0.31471 0.31849 0.32311 0.33241 0.33868 0.34218 0.34281 0.34370 0.34388 0.34566 0.34725 0.34825 0.34856 0.36211 0.39577 0.41098 0.41327 0.41503 0.41602 0.43659 0.43889 0.44523 0.45173 0.45743 0.45833 0.45958 0.46319 0.47321 0.52505 0.56155 0.71039 0.79016 0.95248 0.96840 1.01144 RFO step: Lambda=-3.97952286D-07. 1 2 3 0.00200967 0.00000223 0.00000000 0.00000078 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.41015 2.39757 2.43975 2.44145 2.67786 2.61450 1.96817 2.80635 2.89514 2.91955 2.09277 2.09402 2.68013 2.69321 2.82306 2.68932 2.68974 2.65908 2.06833 2.66760 2.06261 2.66827 2.66422 2.06884 2.65974 2.06868 2.66338 2.06888 2.06416 2.67393 2.06924 2.67681 2.06918 2.07030 2.23163 2.06487 1.98666 2.16207 2.05929 2.06183 2.12037 1.90186 1.89786 1.84710 1.84865 1.82658 2.04127 2.15573 2.08618 2.13848 2.06301 2.08169 2.12511 2.09326 2.06481 2.18542 2.06416 2.03360 2.07608 2.12597 2.08114 2.08983 2.07597 2.11739 2.06532 2.07691 2.14096 2.09795 2.10690 2.07834 2.10130 2.06393 2.11795 2.12145 2.07626 2.08548 2.05188 2.09215 2.13916 2.09608 2.09304 2.09407 2.09394 2.09439 2.09486 2.09541 2.09305 2.09472 3.14070 -0.00147 -0.00979 3.13123 -0.00408 3.14082 -3.13711 0.00779 3.14088 -0.00024 -0.00072 3.14135 0.02640 -3.11661 2.17813 -0.96488 -2.12372 1.01646 3.11677 -0.02789 0.93961 -2.20505 -0.99340 2.14513 3.14063 -0.00048 -0.00042 -3.14152 -3.14090 0.00013 0.00011 3.14113 3.13004 -0.01016 -0.01198 3.13100 3.14134 -0.00061 0.00018 3.14141 -3.14054 0.00037 0.00064 3.14155 -3.14068 0.00041 0.00044 3.14153 0.00023 3.14153 -3.14078 0.00052 3.14101 -0.00038 -0.00008 -3.14148 -0.00085 3.14122 3.14110 -0.00001 -0.00080 3.14072 3.14150 -0.00017 -0.00024 3.14114 -3.14154 -0.00015 0.00069 -3.14075 -3.14138 0.00036 0.00013 3.14158 -3.14139 0.00006 0.00001 0.00000 0.00006 0.00005 0.00001 0.00002 -0.00003 0.00012 0.00001 -0.00006 -0.00005 -0.00003 0.00002 0.00001 0.00006 0.00004 -0.00002 -0.00007 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00020 0.00002 0.00009 0.00008 0.00002 0.00003 -0.00003 0.00005 -0.00003 0.00016 -0.00013 -0.00003 -0.00018 -0.00001 0.00018 0.00009 0.00003 -0.00013 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00008 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00005 0.00005 -0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00004 -0.00007 -0.00002 -0.00002 -0.00002 0.00007 -0.00008 0.00013 -0.00001 0.00017 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00003 -0.00002 -0.00042 0.00027 -0.00011 0.00010 -0.00006 0.00034 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00023 0.00004 0.00019 0.00002 0.00021 -0.00024 0.00000 -0.00001 0.00001 -0.00002 0.00004 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0.00000 0.00066 0.00020 0.00191 0.00145 0.00062 -0.00011 -0.00057 -0.00131 -0.00004 -0.00006 -0.00002 -0.00003 0.00154 0.00162 0.00113 0.00121 0.00206 0.00214 -0.00043 0.00026 0.00005 0.00074 -0.00075 -0.00006 -0.00033 -0.00024 0.00011 0.00020 0.00039 0.00042 -0.00008 -0.00005 -0.00057 -0.00065 -0.00028 -0.00036 0.00011 0.00002 -0.00019 -0.00028 -0.00003 -0.00012 0.00026 0.00017 -0.00004 -0.00002 -0.00012 -0.00010 -0.00004 0.00000 -0.00008 -0.00004 -0.00008 0.00001 -0.00010 -0.00001 0.00001 -0.00001 0.00010 0.00008 -0.00014 -0.00016 -0.00005 -0.00007 0.00013 0.00004 0.00009 0.00000 0.00011 0.00002 0.00013 0.00003 -0.00005 0.00005 -0.00003 0.00006 2.41022 2.39747 2.43975 2.44144 2.67788 2.61452 1.96808 2.80666 2.89523 2.91973 2.09263 2.09396 2.68019 2.69322 2.82306 2.68934 2.68973 2.65896 2.06833 2.66760 2.06260 2.66819 2.66419 2.06883 2.65973 2.06867 2.66338 2.06888 2.06415 2.67393 2.06924 2.67677 2.06919 2.07029 2.23177 2.06483 1.98657 2.16211 2.05926 2.06182 2.11991 1.90173 1.89802 1.84716 1.84843 1.82735 2.04124 2.15582 2.08612 2.13868 2.06283 2.08167 2.12490 2.09323 2.06506 2.18552 2.06423 2.03343 2.07602 2.12600 2.08117 2.08985 2.07602 2.11732 2.06522 2.07682 2.14115 2.09792 2.10695 2.07832 2.10133 2.06389 2.11796 2.12148 2.07624 2.08547 2.05175 2.09225 2.13919 2.09612 2.09302 2.09405 2.09394 2.09438 2.09487 2.09539 2.09307 2.09472 3.14136 -0.00127 -0.00788 3.13267 -0.00345 3.14070 -3.13768 0.00647 3.14083 -0.00030 -0.00074 3.14132 0.02794 -3.11499 2.17926 -0.96367 -2.12166 1.01859 3.11635 -0.02763 0.93966 -2.20431 -0.99415 2.14506 3.14030 -0.00072 -0.00031 -3.14133 -3.14051 0.00055 0.00002 3.14108 3.12946 -0.01082 -0.01226 3.13064 3.14145 -0.00060 -0.00001 3.14113 -3.14057 0.00026 0.00090 -3.14146 -3.14072 0.00039 0.00032 3.14143 0.00019 3.14153 -3.14085 0.00048 3.14093 -0.00037 -0.00018 -3.14148 -0.00084 3.14122 3.14120 0.00007 -0.00093 3.14057 3.14145 -0.00023 -0.00012 3.14118 -3.14145 -0.00016 0.00081 -3.14074 -3.14125 0.00040 0.00008 -3.14156 -3.14142 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000042 0.009110 0.002011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.903525e-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 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 10 11 6 6 8 11 24 14 10 11 22 23 12 13 10 15 16 14 25 17 26 18 19 27 20 28 18 29 30 21 31 21 32 33 1.2754 1.2687 1.2911 1.292 1.4171 1.3835 1.0415 1.4851 1.532 1.545 1.1074 1.1081 1.4183 1.4252 1.4939 1.4231 1.4233 1.4071 1.0945 1.4116 1.0915 1.412 1.4098 1.0948 1.4075 1.0947 1.4094 1.0948 1.0923 1.415 1.095 1.4165 1.095 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 8 11 3 3 4 10 10 10 11 11 22 5 5 12 10 10 15 1 1 7 2 2 5 8 8 14 8 8 17 6 6 12 9 9 19 9 9 20 13 13 18 14 14 17 15 15 21 16 16 21 19 19 20 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 24 24 4 14 14 11 22 23 22 23 23 12 13 13 15 16 16 7 9 9 5 7 7 14 25 25 17 26 26 12 18 18 19 27 27 20 28 28 18 29 29 17 30 30 21 31 31 21 32 32 20 33 33 127.8632 118.3081 113.827 123.8773 117.9885 118.1343 121.4884 108.9684 108.7391 105.8311 105.9197 104.6551 116.9564 123.5142 119.5294 122.5261 118.2018 119.2721 121.7601 119.9349 118.3049 125.2152 118.2678 116.5168 118.9505 121.8091 119.2404 119.7382 118.9441 121.3177 118.3341 118.9981 122.6678 120.2035 120.7163 119.0802 120.3958 118.2545 121.3497 121.55 118.9608 119.4892 117.5642 119.8712 122.5646 120.0963 119.9225 119.9811 119.9738 119.9996 120.0266 120.0584 119.9229 120.0188 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 24 24 8 8 24 24 3 3 4 4 11 11 22 22 23 23 10 10 22 22 23 23 5 5 13 13 5 5 12 12 15 15 16 16 10 10 16 16 10 10 15 15 8 8 25 25 8 8 26 26 6 6 12 12 9 9 27 27 9 9 28 28 13 13 29 29 15 15 31 31 16 16 32 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 12 13 12 13 2 7 2 7 12 18 12 18 1 9 1 9 1 9 2 5 2 5 2 5 14 25 14 25 17 26 17 26 1 7 1 7 19 27 19 27 20 28 20 28 6 18 6 18 18 29 18 29 17 30 17 30 21 31 21 31 21 32 21 32 14 30 14 30 20 33 20 33 19 33 19 179.9488 -0.0842 -0.561 179.4061 -0.2337 179.9556 -179.7431 0.4462 179.9589 -0.0136 -0.0413 179.9862 1.5124 -178.5688 124.7978 -55.2834 -121.6801 58.2387 178.5779 -1.5978 53.8354 -126.3402 -56.9177 122.9066 179.9446 -0.0275 -0.0239 -179.996 -179.9603 0.0072 0.006 179.9735 179.338 -0.5823 -0.6864 179.3933 179.9857 -0.0351 0.0103 179.9895 -179.9396 0.0213 0.0368 -180.0023 -179.9477 0.0237 0.0251 179.9966 0.0133 179.9965 -179.9533 0.0299 179.9665 -0.0221 -0.0048 -179.9933 -0.0484 179.9789 179.972 -0.0007 -0.0456 179.9502 179.9947 -0.0095 -0.0139 179.9742 -179.997 -0.0089 0.0398 -179.952 -179.9875 0.0207 0.0072 -180.001 -179.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,17,15,16,13,18,12,7,9,8,14,10,11,5,6,1,2,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s7s9;s2s5s7;s8;s8;s6s12;s9;s9;s13;s14s17;s15;s16;s19s20;s7;s7;s5;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109578 0.000000 7.730529 7.545368 0.000000 6.155490 7.019446 2.162141 0.000000 2.713847 2.308769 5.973754 4.993968 0.000000 6.538080 6.659391 1.220279 1.220347 4.902927 0.000000 2.373603 2.383717 8.442244 7.308976 2.475053 7.346887 0.000000 3.961129 2.904555 4.731587 4.138031 1.427644 3.771613 3.841907 0.000000 2.364902 4.685817 9.945223 8.481626 4.410504 8.783040 2.572285 5.771925 0.000000 1.217514 3.618685 8.565436 7.152644 2.962334 7.403327 1.514770 4.346657 1.485995 0.000000 2.943881 1.216062 7.236161 6.384692 1.403695 6.222391 1.519360 2.515896 3.845837 2.584649 0.000000 4.357889 4.294355 3.569727 2.730382 2.420993 2.482697 4.876665 1.409145 6.486654 5.061300 3.749708 0.000000 5.141726 2.792637 4.953899 4.956960 2.492471 4.269989 4.512895 1.410700 6.652013 5.303564 3.007620 2.441884 0.000000 5.737906 5.242526 2.318985 2.320700 3.700305 1.486467 6.175224 2.413846 7.844954 6.432376 4.924172 1.398081 2.783523 0.000000 3.624888 4.796493 10.909613 9.605625 5.166438 9.787766 2.983343 6.499018 1.403858 2.534964 4.263816 7.408511 7.150128 8.723499 0.000000 2.804608 5.973658 10.429744 8.773283 5.333566 9.243049 3.828788 6.645909 1.406184 2.477031 5.033568 7.128983 7.674460 8.487990 2.428526 0.000000 6.347539 4.129230 4.134074 4.724752 3.753810 3.765696 5.899587 2.427780 7.981200 6.624020 4.399410 2.809944 1.394031 2.405080 8.509110 8.944802 0.000000 6.617406 5.202746 2.737278 3.575917 4.242687 2.489352 6.628632 2.816040 8.524666 7.125746 5.210635 2.447532 2.429642 1.399492 9.232197 9.323934 1.398630 0.000000 4.780826 6.133834 12.194189 10.833502 6.538115 11.066727 4.370646 7.861411 2.425860 3.805715 5.653414 8.730007 8.510139 10.044816 1.395496 2.798699 9.857160 10.572997 0.000000 4.195881 7.092890 11.769809 10.106034 6.672611 10.590982 4.986438 7.985191 2.429078 3.769066 6.255274 8.496561 8.956752 9.843555 2.800893 1.396567 10.237422 10.655453 2.425325 0.000000 5.009093 7.160844 12.588827 11.059686 7.188025 11.431463 5.203925 8.519084 2.801170 4.286270 6.514349 9.212983 9.326504 10.550572 2.421754 2.420014 10.648009 11.223224 1.400296 1.398407 0.000000 3.276587 2.483750 9.324183 8.309978 3.377357 8.270948 1.118615 4.633924 2.668216 2.190106 2.132735 5.790336 5.059705 7.025874 2.505651 4.061030 6.448686 7.330233 3.835337 4.991962 4.901577 0.000000 2.845637 2.950581 8.723296 7.538435 2.909061 7.620578 1.117043 4.238099 3.102489 2.144593 2.153266 5.199974 4.930216 6.494385 3.526085 4.225198 6.286828 6.979845 4.828231 5.359523 5.607848 1.760313 0.000000 1.962420 3.210730 6.066998 4.737526 1.041774 4.904374 2.598123 2.105101 4.038623 2.576417 2.106119 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9.876350 2.626810 6.488532 2.194417 2.803708 4.102974 7.447927 7.153185 8.798353 1.094781 3.455107 8.562928 9.324938 2.164847 3.926154 3.433244 2.324826 2.356109 4.956310 7.309542 6.708933 0.000000 2.441050 6.453302 9.551760 7.535830 5.114281 8.263887 4.194599 6.314044 2.167829 2.670882 5.257574 6.433434 7.602031 7.784937 3.438160 1.094697 8.766067 8.874100 3.922865 2.186901 3.446962 4.623530 4.631960 4.198977 5.682050 7.792546 4.349040 0.000000 7.299137 4.693459 4.850954 5.771678 4.662999 4.660875 6.682311 3.440250 9.044740 7.580415 5.137530 3.919201 2.165168 3.410215 9.671184 9.994528 1.094803 2.168900 11.080835 11.361983 11.857707 7.072198 7.075204 5.538852 5.013221 2.509212 9.185061 9.735441 0.000000 7.594930 6.369951 2.438867 3.981637 5.363288 2.698952 7.790292 3.948205 9.747729 8.259450 6.348960 3.452301 3.463368 2.173284 10.665734 10.401342 2.199272 1.092306 12.043749 11.808680 12.567754 8.339783 8.326799 5.890363 4.332562 4.374920 10.414991 9.884534 2.536467 0.000000 5.828530 7.077191 13.273134 11.667567 7.436781 12.021783 5.030268 8.846942 3.447818 4.728617 6.551618 9.675838 9.605936 11.063103 2.174128 3.923426 11.010521 11.701648 1.094996 3.444738 2.179384 4.708868 4.743830 7.109544 9.377915 9.194374 2.488171 5.017855 11.662486 12.793926 0.000000 4.863453 8.431740 12.053542 9.988477 7.472458 10.769221 6.023531 8.750940 3.448355 4.675556 7.357193 8.950596 9.975618 10.308255 3.926429 2.172796 11.201216 11.378482 3.444775 1.094964 2.181218 6.197017 6.218896 6.633856 8.205043 10.042073 5.021096 2.524512 12.132468 12.399158 4.348941 0.000000 6.133170 8.670443 13.698457 11.805675 8.385277 12.409500 6.328475 9.780782 3.930893 5.423997 7.852272 10.301969 10.798467 11.706387 3.438964 3.437515 12.144922 12.586253 2.179219 2.181622 1.095554 6.221598 6.253436 7.771015 9.750793 10.610805 4.333892 4.355222 12.947116 13.659179 2.508669 2.512517 0.000000 0.7079009 0.1131315 0.0976061 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9110 LenP2D= 29161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.76D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -987.396659979795 -987.421645629707 -0.024985649912 -981.311158175895 6.110487453811 -987.476360948543 -6.165202772647 -987.467152436159 0.009208512384 -987.840779884571 -0.373627448412 -987.874269838304 -0.033489953733 -987.873555264490 0.000714573814 -987.877433020517 -0.003877756027 -987.878554948460 -0.001121927943 -987.878655590670 -0.000100642210 -987.878977925064 -0.000322334395 -987.879151990268 -0.000174065203 -987.879208046470 -0.000056056203 -987.879109592016 0.000098454454 -987.879108324185 0.000001267831 -987.879110139928 -0.000001815744 -987.879110113956 0.000000025972 -987.879110160736 -0.000000046780 -987.879110167994 -0.000000007258 -987.879110169503 -0.000000001509 -987.879110169588 -0.000000000085 -987.879110169600 -0.000000000012 -987.879110170 23 9.844940977447e+02 -5.269556143153e+03 1.815753854598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94012993e+00 -5.84679287e-01 -8.33154048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.044558736 0.056212721 0.033698579 0.009017849 -0.070007442 -0.013902243 0.089908477 -0.023205542 0.021480044 -0.043245182 0.085209158 0.011958936 0.004636756 0.003148681 0.002832298 -0.039527505 -0.052287642 -0.028231543 -0.014938436 -0.010906163 -0.014215031 -0.015235987 0.005195646 -0.004183949 0.007893185 0.001187595 0.000206153 -0.039611063 -0.044408537 -0.030524391 0.001423433 0.065873680 0.014204874 -0.002567066 0.006804061 0.001292020 -0.008640178 -0.015087678 -0.007570996 -0.004215192 -0.003489642 -0.002194241 0.002490271 -0.009598950 -0.006340684 0.002814235 0.011039446 0.005074454 0.006844603 -0.004622869 0.000780395 0.014710117 -0.003290766 0.003553451 -0.006725102 -0.008621403 -0.002082688 -0.000491114 0.010220325 0.004696731 -0.012211135 -0.001824165 0.001538304 0.011218796 0.007758712 0.001854818 0.001414796 0.000990809 0.004720644 -0.004310447 -0.010258188 -0.002883297 0.000634267 -0.000130425 0.000005146 0.002520341 0.005931712 0.002625592 -0.002919912 -0.001258805 0.000875702 0.001230573 -0.000628979 -0.000595757 0.000422912 -0.001506012 -0.000387481 -0.000345280 0.001670727 0.000419859 -0.002022326 -0.002922996 -0.000664805 -0.001541873 0.002842107 0.001356878 -0.003191549 -0.000029175 0.000602226 0.089908477 0.021731806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -987.904995803131 -987.905560566571 -0.000564763440 -987.905558323980 0.000002242591 -987.905562312004 -0.000003988024 -987.905536574242 0.000025737762 -987.905532373498 0.000004200743 -987.905536887845 -0.000004514347 -987.905536903435 -0.000000015589 -987.905536990645 -0.000000087210 -987.905536996088 -0.000000005444 -987.905536996289 -0.000000000201 -987.905536996385 -0.000000000096 -987.905536996387 -0.000000000002 -987.905536996 13 9.832992629310e+02 -5.231255857243e+03 1.797390653735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85920 0.96919 0.88601 1.21365 1.13732 1.02406 0.34934 0.34690 0.35802 1.13251 0.85919 0.97185 0.86647 1.30027 1.03965 1.03975 0.42142 0.26665 0.35691 1.13276 0.85882 0.99140 0.92987 0.87340 1.29749 1.11492 0.18456 0.43427 0.38907 1.13276 0.85883 0.99107 0.92983 1.20974 1.02006 1.05671 0.36542 0.28598 0.35844 1.15914 0.83105 0.82420 0.76100 0.96914 1.05146 1.10330 0.12825 0.25246 0.39582 1.15967 0.83046 0.89513 0.64977 0.95530 0.98263 0.96818 0.07953 0.18386 0.27849 1.17419 0.81406 0.72116 0.70448 0.88619 0.89894 0.92806 0.16623 0.15567 0.20520 1.17439 0.81409 0.76601 0.31010 0.82118 0.91718 0.83444 -0.12097 -0.14845 0.09904 1.17436 0.81389 0.75322 0.46005 0.89155 0.89110 0.82725 -0.12166 -0.10427 0.11527 1.17466 0.81370 0.79255 0.36613 0.91192 0.82881 0.70443 0.00986 0.08104 0.14065 1.17453 0.81401 0.78547 0.27051 0.88803 0.82498 0.76486 0.10726 0.07809 0.14294 1.17430 0.81401 0.74597 0.60900 0.91612 0.90879 0.81253 0.19493 0.19994 0.21754 1.17438 0.81404 0.75617 0.56882 0.92449 0.89727 0.79134 0.04431 0.17538 0.21303 1.17440 0.81396 0.76962 0.35148 0.91687 0.82468 0.83091 -0.21814 -0.04204 0.15045 1.17440 0.81399 0.75412 0.57544 0.92409 0.89129 0.79121 0.00122 0.18320 0.21659 1.17441 0.81401 0.75713 0.56288 0.94336 0.87897 0.77781 0.09195 0.14602 0.19369 1.17441 0.81410 0.75551 0.54356 0.92218 0.89521 0.78988 -0.02653 0.11093 0.19345 1.17437 0.81408 0.75420 0.56196 0.96193 0.86723 0.78961 0.16223 0.11588 0.18991 1.17441 0.81410 0.75484 0.53567 0.92580 0.88340 0.79820 0.06565 0.09581 0.19559 1.17441 0.81413 0.75622 0.53335 0.91519 0.89379 0.79712 -0.02383 0.15752 0.20482 1.17446 0.81412 0.76153 0.53468 0.94701 0.86718 0.77399 0.13788 0.04212 0.16247 0.50015 0.21990 0.49969 0.21978 0.46594 0.14950 0.50494 0.20142 0.50373 0.17822 0.51760 0.22941 0.50945 0.20807 0.51394 0.24759 0.50677 0.20696 0.51457 0.24694 0.51430 0.24441 0.51442 0.24473 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.276188 -0.254678 -0.206570 -0.208837 -0.475838 0.016983 -0.654181 0.532991 0.299240 0.176235 0.149308 -0.593121 -0.359237 0.427812 -0.325568 -0.340222 -0.172701 -0.391407 -0.243464 -0.222719 -0.215431 0.279953 0.280532 0.384564 0.293636 0.318058 0.252991 0.282486 0.238468 0.286274 0.238491 0.241292 0.240848 0.00000 -3.28904707e+00 -6.93747046e-01 -6.61684180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3599 -1.7633 -1.6818 8.7078 -105.1603 -129.6226 -126.7470 -19.2725 -8.9293 -4.7476 15.3497 -9.1126 -6.2370 -19.2725 -8.9293 -4.7476 -338.6434 -9.0370 0.0125 -42.6235 -90.0997 -76.8937 -14.0534 -8.1033 1.1520 -41.1525 -10645.1093 -1526.6690 -599.3820 -563.8364 -689.1020 48.3504 -399.6498 -361.5017 -378.9592 -2118.6370 -2139.3530 -382.1003 -98.1571 -249.6758 32.5303 0 -987.905537 5.976E-9 4.757E-5 11.4121207,-6.7750308,-4.6370899,-14.3286561,-6.6387144,-3.5297139 C01 [X(C15H12N2O4)] -3.2890471 -0.693747 -0.6616842 @ 0.000060776 -0.000031789 -0.000016141 -0.000027779 -0.000018116 0.000022347 0.000054932 -0.000007035 0.000007952 -0.000026998 0.000036827 0.000021778 -0.000054915 0.000006489 0.000114508 0.000026287 0.000064234 0.000022729 -0.000057544 -0.000166097 -0.000064407 -0.000014746 -0.000002939 -0.000034746 -0.000016364 -0.000029948 0.000013398 -0.000010882 0.000044580 0.000044497 -0.000001644 0.000067367 -0.000084815 0.000070722 0.000066487 0.000057211 0.000023441 0.000001529 0.000002803 -0.000158925 -0.000218322 -0.000122565 -0.000054997 0.000007771 -0.000001980 -0.000001287 -0.000002477 -0.000010250 -0.000019937 0.000016713 0.000016818 0.000056439 0.000055298 0.000029641 0.000029003 0.000009990 0.000000583 -0.000003263 -0.000017360 -0.000014786 0.000006785 0.000006708 0.000006288 0.000042685 0.000070930 0.000054355 0.000079429 0.000032180 0.000002018 0.000020439 -0.000004332 -0.000053023 0.000000420 0.000000762 0.000001252 0.000011017 0.000003470 -0.000003547 -0.000039215 0.000014384 -0.000003093 0.000006845 -0.000003524 -0.000006364 -0.000002783 -0.000004293 -0.000000546 -0.000004856 -0.000004521 -0.000001392 0.000000217 0.000002932 0.000000315 0.000003580 0.000001709 0.000000965 0.000003115 0.000000395 -0.000001802 272.1714999999998 AuxInfo=1/0/N:21,19,20,17,15,16,13,18,12,7,9,8,14,10,11,5,6,1,2,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s7s9;s2s5s7;s8;s8;s6s12;s9;s9;s13;s14s17;s15;s16;s19s20;s7;s7;s5;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292351 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:21,19,20,17,15,16,13,18,12,7,9,8,14,10,11,5,6,1,2,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s7s9;s2s5s7;s8;s8;s6s12;s9;s9;s13;s14s17;s15;s16;s19s20;s7;s7;s5;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20234.inp" -scrdir="/scratch/" chk=000292351-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 000292351 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000061 0.086512 0.029958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.160148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.6603777298 234 552 234 74 74 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,17,15,16,13,18,12,7,9,8,14,10,11,5,6,1,2,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s7s9;s2s5s7;s8;s8;s6s12;s9;s9;s13;s14s17;s15;s16;s19s20;s7;s7;s5;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.280229 0.000000 7.590623 7.722077 0.000000 5.847693 7.132647 2.279372 0.000000 2.676985 2.355486 6.043031 5.004341 0.000000 6.308494 6.760917 1.291061 1.291960 4.899768 0.000000 2.455764 2.419345 8.518211 7.282416 2.491926 7.340940 0.000000 3.891008 2.986049 4.814309 4.181853 1.417060 3.784784 3.862314 0.000000 2.399986 5.016857 9.953886 8.247317 4.454649 8.680673 2.597946 5.851272 0.000000 1.275399 3.814903 8.552169 6.967254 2.963880 7.294804 1.532040 4.357491 1.493897 0.000000 3.019506 1.268741 7.313503 6.384480 1.383537 6.221247 1.544958 2.515736 4.026991 2.684524 0.000000 4.183278 4.381517 3.642612 2.763886 2.416948 2.483734 4.876867 1.418264 6.443115 4.989720 3.743802 0.000000 5.161710 2.907363 5.028654 5.022029 2.503879 4.286860 4.585390 1.425188 6.886373 5.416948 3.054662 2.456645 0.000000 5.581718 5.354517 2.381549 2.384107 3.706643 1.485054 6.197362 2.433823 7.849710 6.392485 4.940542 1.407124 2.801834 0.000000 3.701038 5.251234 11.099041 9.514646 5.302623 9.848257 2.989269 6.718678 1.423127 2.557978 4.534059 7.505869 7.564469 8.897039 0.000000 2.806983 6.281702 10.285399 8.368196 5.332806 8.994704 3.891787 6.649367 1.423346 2.503469 5.186800 6.981307 7.832106 8.371568 2.456029 0.000000 6.343996 4.267804 4.184828 4.796671 3.774925 3.774265 5.984361 2.453519 8.219112 6.734175 4.461722 2.824442 1.411632 2.412858 8.953607 9.088372 0.000000 6.548842 5.347504 2.777069 3.654969 4.271988 2.496429 6.699521 2.856266 8.668727 7.178246 5.267484 2.473576 2.461938 1.411990 9.574439 9.354091 1.409397 0.000000 4.855898 6.632592 12.385302 10.703180 6.684590 11.119207 4.399061 8.101535 2.455946 3.841679 5.943774 8.829936 8.972444 10.230361 1.409844 2.828434 10.358948 10.954140 0.000000 4.214347 7.472695 11.660901 9.697987 6.707089 10.370044 5.054215 8.042611 2.456449 3.804963 6.453618 8.387512 9.197252 9.775658 2.831468 1.407475 10.473724 10.760509 2.452864 0.000000 5.062535 7.624757 12.643243 10.787673 7.289776 11.356341 5.259701 8.685472 2.835339 4.328509 6.774163 9.220243 9.706698 10.625914 2.447561 2.445322 11.050460 11.493450 1.414984 1.416507 0.000000 3.184304 2.640288 9.176275 8.006618 3.210314 8.025668 1.107448 4.494878 2.831905 2.162537 2.132334 5.570278 5.063526 6.847285 2.871482 4.173871 6.458474 7.261699 4.210673 5.185041 5.201201 0.000000 3.165864 2.661884 9.150261 7.971180 3.191495 7.996948 1.108110 4.479099 2.849441 2.160056 2.134001 5.544351 5.061335 6.824592 2.901273 4.189969 6.454566 7.248335 4.243361 5.208363 5.231227 1.753653 0.000000 1.771715 3.223051 6.167311 4.762829 1.041511 4.931389 2.530806 2.119568 3.877113 2.412740 2.040381 2.577391 3.422025 3.979925 4.936450 4.549047 4.572940 4.824262 6.252649 5.950587 6.681328 3.331599 3.304324 0.000000 3.638920 4.918857 3.952652 2.403816 2.658478 2.669907 4.878720 2.201328 6.013978 4.650304 4.040105 1.094512 3.462192 2.163924 7.208246 6.351236 3.918418 3.450579 8.457919 7.739928 8.691919 5.623148 5.589018 2.364737 0.000000 5.383807 2.184350 6.100010 6.086579 2.745185 5.378233 4.287239 2.174433 6.778181 5.380361 2.761565 3.439181 1.091485 3.893249 7.260702 7.871333 2.187643 3.454108 8.665876 9.181306 9.534762 4.635077 4.644962 3.775328 4.360987 0.000000 4.067988 4.590931 11.086896 9.684378 5.105609 9.876349 2.626810 6.488532 2.194416 2.803707 4.102974 7.447927 7.153185 8.798353 1.094780 3.455107 8.562928 9.324938 2.164847 3.926154 3.433244 2.324826 2.356110 4.956311 7.309542 6.708933 0.000000 2.441050 6.453302 9.551759 7.535829 5.114281 8.263887 4.194600 6.314043 2.167830 2.670882 5.257574 6.433434 7.602031 7.784937 3.438160 1.094698 8.766067 8.874101 3.922866 2.186902 3.446963 4.623531 4.631962 4.198977 5.682050 7.792546 4.349040 0.000000 7.299137 4.693459 4.850954 5.771678 4.662999 4.660875 6.682312 3.440251 9.044741 7.580416 5.137530 3.919201 2.165169 3.410215 9.671184 9.994528 1.094804 2.168899 11.080835 11.361984 11.857708 7.072199 7.075204 5.538852 5.013222 2.509212 9.185062 9.735441 0.000000 7.594930 6.369951 2.438866 3.981636 5.363288 2.698951 7.790292 3.948205 9.747730 8.259450 6.348961 3.452301 3.463368 2.173283 10.665734 10.401342 2.199273 1.092306 12.043749 11.808681 12.567755 8.339783 8.326799 5.890363 4.332562 4.374920 10.414992 9.884534 2.536467 0.000000 5.828530 7.077192 13.273135 11.667567 7.436782 12.021782 5.030268 8.846943 3.447818 4.728617 6.551618 9.675838 9.605937 11.063104 2.174129 3.923426 11.010522 11.701649 1.094996 3.444737 2.179384 4.708868 4.743831 7.109545 9.377915 9.194375 2.488172 5.017855 11.662486 12.793927 0.000000 4.863454 8.431740 12.053542 9.988478 7.472459 10.769221 6.023532 8.750940 3.448355 4.675556 7.357193 8.950597 9.975619 10.308255 3.926429 2.172796 11.201216 11.378483 3.444775 1.094964 2.181217 6.197018 6.218898 6.633856 8.205044 10.042074 5.021096 2.524513 12.132468 12.399159 4.348941 0.000000 6.133170 8.670443 13.698456 11.805675 8.385276 12.409499 6.328475 9.780781 3.930892 5.423997 7.852271 10.301969 10.798467 11.706387 3.438964 3.437514 12.144921 12.586253 2.179218 2.181621 1.095554 6.221597 6.253436 7.771015 9.750793 10.610805 4.333891 4.355223 12.947115 13.659179 2.508668 2.512517 0.000000 C15H12N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.1714999999998 AuxInfo=1/0/N:21,19,20,17,15,16,13,18,12,7,9,8,14,10,11,5,6,1,2,3,4/E:(2,3)(5,6)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s1s7s9;s2s5s7;s8;s8;s6s12;s9;s9;s13;s14s17;s15;s16;s19s20;s7;s7;s5;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7079009 0.1131315 0.0976061 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= 11325 NPrTT= 59130 LenC2= 9110 LenP2D= 29161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.76D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -987.405863156487 -987.434425512252 -0.028562355766 -981.546632809145 5.887792703107 -987.466270298339 -5.919637489194 -985.512417452251 1.953852846088 -987.835102194470 -2.322684742219 -987.844342827862 -0.009240633392 -987.882588543346 -0.038245715484 -987.899642108975 -0.017053565629 -987.905232878908 -0.005590769932 -987.905595898723 -0.000363019816 -987.905632000407 -0.000036101683 -987.905636274406 -0.000004273999 -987.905532631929 0.000103642477 -987.905531579793 0.000001052136 -987.905532955986 -0.000001376193 -987.905532856617 0.000000099368 -987.905533019814 -0.000000163197 -987.905533110260 -0.000000090446 -987.905533111450 -0.000000001190 -987.905533111561 -0.000000000111 -987.905533111570 -0.000000000009 -987.905533111566 0.000000000004 -987.905533112 23 9.832991985001e+02 -5.231255635127e+03 1.797390525785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500090. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.86D+02 1.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 8.67D+02 1.10D+01. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.29D+00 1.07D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.32D-03 4.30D-03. 91 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.54D-07 7.29D-05. 23 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.39D-11 6.04D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 6.80D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.591 -8.017 212.725 -0.283 -0.009 75.367 592.897 -22.143 500.730 -1.528 -0.968 114.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2319.100S 2018-04-10T04:09:00.000+02:00 -18.79707 -18.79692 -18.79601 -18.75317 -14.20770 -14.04883 -10.03108 -10.02684 -9.97803 -9.97431 -9.95140 -9.94693 -9.94535 -9.94461 -9.94114 -9.93958 -9.93909 -9.93549 -9.93101 -9.92991 -9.92475 -1.10617 -0.99120 -0.96664 -0.95060 -0.87712 -0.81320 -0.80923 -0.74604 -0.73454 -0.71548 -0.70980 -0.69448 -0.64226 -0.61427 -0.59198 -0.57773 -0.57015 -0.53598 -0.51585 -0.50401 -0.49479 -0.47230 -0.46504 -0.46001 -0.45051 -0.44983 -0.44412 -0.43781 -0.42615 -0.41938 -0.40968 -0.40723 -0.40508 -0.39141 -0.38593 -0.36899 -0.36633 -0.34903 -0.34765 -0.34586 -0.33706 -0.33461 -0.33138 -0.28706 -0.26551 -0.26439 -0.26077 -0.25466 -0.25393 -0.24901 -0.23499 -0.22231 -0.21721 -0.13459 -0.13001 -0.07368 -0.06917 -0.04820 -0.03693 -0.01352 0.05380 0.06252 0.07002 0.07565 0.08771 0.08985 0.10283 0.10876 0.11187 0.11864 0.12382 0.13381 0.13697 0.14262 0.14547 0.15939 0.16391 0.16623 0.17703 0.18210 0.18536 0.19870 0.20357 0.21614 0.23204 0.23457 0.23936 0.24628 0.24864 0.25649 0.26148 0.26242 0.27379 0.28129 0.28581 0.29719 0.30037 0.30538 0.31353 0.31717 0.31982 0.32035 0.32424 0.33474 0.34290 0.34780 0.34935 0.35151 0.36156 0.36724 0.37447 0.38004 0.38125 0.38714 0.38991 0.39058 0.39405 0.39772 0.41345 0.42421 0.42974 0.44086 0.44980 0.45955 0.47055 0.47078 0.48040 0.48483 0.50682 0.51820 0.51963 0.54129 0.55547 0.56036 0.57071 0.58984 0.59387 0.59819 0.59870 0.61283 0.61824 0.63702 0.64186 0.65692 0.66240 0.67784 0.69029 0.70573 0.73082 0.73181 0.74766 0.77672 0.78402 0.79665 0.82118 0.83361 0.83861 0.87171 0.88194 0.89342 0.91023 0.92355 0.92589 0.93947 0.95279 0.96052 1.00643 1.00876 1.01628 1.02817 1.04003 1.04663 1.05660 1.08467 1.11473 1.12443 1.17383 1.18869 1.21875 1.26701 1.28697 1.31866 1.33167 1.36946 1.39190 1.44335 1.46292 1.46636 1.55086 1.64681 1.71175 1.75258 22.25057 22.28891 22.45562 22.47007 22.52100 22.53895 22.54701 22.56606 22.62184 22.62618 22.64995 22.66089 22.67327 22.74207 22.75110 31.34693 31.50646 41.45176 41.50427 41.55084 41.55794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.276156 -0.254696 -0.206577 -0.208847 -0.475842 0.017033 -0.654144 0.532955 0.299171 0.176146 0.149265 -0.593011 -0.359141 0.427737 -0.325530 -0.340197 -0.172677 -0.391445 -0.243466 -0.222717 -0.215432 0.279964 0.280545 0.384545 0.293635 0.317965 0.253033 0.282479 0.238452 0.286291 0.238493 0.241308 0.240861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C C C C C C C C C C C -0.276156 -0.254696 -0.206577 -0.208847 -0.091297 0.017033 -0.093635 0.532955 0.299171 0.176146 0.149265 -0.299376 -0.041176 0.427737 -0.072498 -0.057718 0.065774 -0.105153 -0.004973 0.018591 0.025429 0.00000 -3.31036196e+00 8.82791112e-01 -3.08314817e-03 3.17591463e+02 -8.01710070e+00 2.12725336e+02 -2.83455776e-01 -9.43612031e-03 7.53665385e+01 -5.0531 -0.7163 -0.0006 -0.0004 0.0004 4.4787 19.6162 29.3116 47.6943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2518 29.2594 47.6910 50.7602 56.5564 86.7721 100.8452 127.1152 156.9649 170.9406 173.9634 221.5483 269.1905 306.4901 324.8270 380.2048 397.6177 401.4284 403.6440 428.1060 443.2926 508.3214 508.9822 539.7198 550.5817 612.8179 636.8028 638.3683 656.3830 687.4476 694.4465 702.0830 707.8721 773.5923 776.6738 811.8370 820.5008 859.9670 876.5393 895.8525 926.3311 949.0211 949.4261 953.9662 970.4493 984.6602 989.7186 995.8802 1008.8663 1009.0264 1015.5619 1028.9064 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