Gaussian 09 GINC-KIMIK2020 CBGUSER 000188318 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 114.0843 0 1 AuxInfo=1/0/N:4,6,5,7,8,9,1,2,3/E:(1,2,3,4,5,6)(7,8,9)/rA:24NNNCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s2;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19414.inp" -scrdir="/scratch/" chk=000188318.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 000188318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 4 5 22 6 8 23 7 9 24 6 10 11 7 12 13 14 15 16 17 9 18 19 20 21 1.4914 1.4894 1.0232 1.4943 1.4868 1.0363 1.4942 1.4896 1.0236 1.5451 1.1114 1.1163 1.5464 1.1111 1.1147 1.1157 1.1099 1.1122 1.1171 1.5517 1.11 1.1145 1.1089 1.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 8 7 7 9 1 1 1 6 6 10 1 1 1 7 7 12 2 2 2 4 4 14 3 3 3 5 5 16 2 2 2 9 9 18 3 3 3 8 8 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 22 22 8 23 23 9 24 24 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 115.0875 109.4337 110.0082 113.5655 109.3089 108.146 115.9185 108.859 109.8291 113.1053 113.2748 105.8621 108.6844 108.7688 106.8452 109.6213 111.7614 111.6417 108.3892 109.245 106.0625 113.8743 105.9396 112.5644 108.2148 109.6807 106.1137 114.7095 112.3216 105.1627 108.0636 108.9094 107.3721 116.3067 109.1781 105.932 109.115 109.1048 106.7719 108.2401 111.6514 112.2743 109.1174 109.3663 106.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 22 22 22 4 4 4 22 22 22 8 8 8 23 23 23 6 6 6 23 23 23 9 9 9 24 24 24 7 7 7 24 24 24 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 10 11 6 10 11 7 12 13 7 12 13 4 14 15 4 14 15 9 18 19 9 18 19 5 16 17 5 16 17 8 20 21 8 20 21 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 3 20 21 3 20 21 3 20 21 56.8086 -67.4319 175.8136 -178.7337 57.0258 -59.7287 -132.3895 107.4165 -11.1969 103.4546 -16.7394 -135.3528 -129.218 111.9719 -3.5748 -8.3642 -127.1743 117.279 64.4012 -59.5655 -174.2115 -57.1041 178.9291 64.2832 43.9618 -79.9486 163.5855 168.3324 44.422 -72.0439 -121.961 117.9177 -1.1443 114.171 -5.9502 -125.0123 49.8966 167.4006 -77.2579 176.6079 -65.8881 49.4534 -67.4152 50.0888 165.4303 72.9602 -160.8945 -44.5546 -164.8114 -38.666 77.6738 -49.6673 76.4781 -167.182 55.1043 176.7985 -67.5023 179.1035 -59.2023 56.4969 -64.5851 57.1091 172.8082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3509 LenP2D= 12707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.61D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00364 0.00381 0.00472 0.00803 0.01153 0.01838 0.01961 0.02384 0.02682 0.03203 0.04117 0.04514 0.04804 0.05002 0.05303 0.05401 0.05521 0.06213 0.06291 0.06457 0.07170 0.07760 0.08567 0.08984 0.09134 0.09354 0.09508 0.09748 0.09986 0.11592 0.12907 0.12962 0.13280 0.13676 0.13858 0.14510 0.15268 0.21703 0.21763 0.22870 0.23490 0.26153 0.27607 0.28236 0.29542 0.31399 0.31897 0.31972 0.32062 0.32081 0.32250 0.32276 0.32417 0.32476 0.32511 0.32604 0.32646 0.32776 0.32942 0.33395 0.34426 0.38308 0.42455 0.43700 0.43835 RFO step: Lambda=-1.13784292D-06. 1 2 3 0.00117121 0.00000267 0.00000000 0.00000781 0.00000756 0.00000756 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.78590 2.77336 1.92940 2.79791 2.79468 1.96439 2.77316 2.78336 1.92982 2.93791 2.11101 2.09157 2.94879 2.10581 2.09063 2.09647 2.11068 2.12017 2.09370 2.96584 2.09371 2.09360 2.10313 2.09149 2.08820 2.01190 2.01845 2.01486 1.86538 1.85766 2.11377 2.00472 2.01123 1.94332 1.98965 1.87045 1.88725 1.89695 1.87316 2.00679 1.96285 1.88767 1.85939 1.89726 1.84217 1.92076 1.94498 1.95941 1.88773 1.89790 1.85023 1.99819 1.98042 1.87271 1.85230 1.89254 1.86185 1.96415 1.92308 1.88666 1.92178 1.89619 1.86898 1.92902 1.96211 1.89649 1.91378 1.90729 1.85299 1.07171 -1.06917 -3.13915 -2.68021 1.46209 -0.60788 -2.22655 1.92443 -0.10291 1.52756 -0.60465 -2.63199 -2.39109 1.79798 -0.27458 -0.32897 -2.42308 1.78754 1.23501 -0.91714 -2.95407 -0.83140 -2.98355 1.26271 1.03006 -1.09999 3.13115 -2.70599 1.44715 -0.60490 -2.15409 1.98439 -0.06135 1.58402 -0.56069 -2.60643 0.86071 2.98918 -1.29218 3.05940 -1.09532 0.90652 -1.19568 0.93279 2.93462 0.96371 -3.12099 -1.12635 -3.13239 -0.93390 1.06074 -1.15473 1.04376 3.03840 0.83505 3.00764 -1.25119 2.98792 -1.12267 0.90168 -1.25354 0.91906 2.94341 -0.00005 0.00009 0.00000 -0.00006 -0.00004 -0.00013 -0.00030 -0.00035 -0.00007 -0.00009 0.00003 0.00001 -0.00016 0.00003 0.00013 0.00002 -0.00004 0.00001 0.00006 -0.00017 -0.00003 0.00003 0.00007 0.00015 -0.00003 0.00001 0.00000 -0.00020 0.00004 0.00010 -0.00009 0.00000 0.00011 -0.00008 0.00003 0.00004 0.00004 0.00000 -0.00002 -0.00005 -0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00007 -0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00008 0.00002 0.00001 0.00010 -0.00003 -0.00001 -0.00002 -0.00006 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00009 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00006 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00007 0.00000 -0.00001 -0.00002 0.00005 0.00004 -0.00002 0.00003 0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00007 0.00002 -0.00003 0.00013 -0.00005 -0.00014 -0.00034 -0.00034 -0.00007 -0.00014 0.00006 0.00001 -0.00030 0.00002 0.00000 0.00000 -0.00016 -0.00011 0.00002 -0.00026 -0.00001 0.00001 0.00001 0.00011 0.00015 -0.00009 -0.00011 -0.00014 -0.00011 -0.00015 0.00055 -0.00010 0.00023 0.00019 -0.00009 0.00010 0.00008 -0.00014 -0.00015 0.00007 -0.00001 0.00001 -0.00026 0.00019 0.00000 -0.00010 -0.00005 -0.00024 0.00006 0.00029 0.00006 0.00004 -0.00003 -0.00009 0.00009 -0.00029 0.00028 0.00016 -0.00023 -0.00018 0.00022 -0.00006 0.00007 0.00040 -0.00030 0.00010 -0.00036 0.00031 -0.00016 0.00004 -0.00014 0.00003 0.00012 -0.00007 0.00011 -0.00015 0.00015 0.00015 -0.00023 0.00007 0.00007 0.00056 0.00057 0.00070 0.00021 0.00023 0.00035 -0.00078 -0.00101 -0.00087 -0.00046 -0.00069 -0.00055 -0.00197 -0.00211 -0.00238 -0.00054 -0.00068 -0.00095 0.00048 0.00086 0.00117 -0.00083 -0.00045 -0.00014 -0.00004 -0.00012 0.00013 0.00003 -0.00005 0.00020 -0.00018 -0.00026 -0.00001 0.00102 0.00108 0.00132 0.00085 0.00091 0.00115 0.00081 0.00088 0.00111 0.00109 0.00074 0.00052 0.00107 0.00072 0.00050 0.00125 0.00089 0.00068 -0.00032 0.00005 -0.00005 0.00016 0.00028 -0.00014 -0.00080 -0.00115 -0.00023 -0.00015 0.00005 0.00004 -0.00031 0.00010 0.00036 0.00001 -0.00009 0.00010 0.00018 -0.00049 -0.00009 0.00014 0.00029 0.00032 -0.00003 0.00027 0.00019 -0.00043 0.00047 0.00119 0.00048 0.00117 0.00160 -0.00040 0.00020 0.00021 0.00016 -0.00001 -0.00016 -0.00023 -0.00049 0.00045 0.00003 0.00041 -0.00014 -0.00005 -0.00014 0.00001 0.00048 -0.00034 0.00007 0.00040 -0.00007 0.00045 -0.00096 0.00035 -0.00019 0.00085 0.00012 -0.00015 -0.00018 -0.00050 -0.00019 0.00020 0.00031 -0.00019 -0.00047 0.00065 -0.00051 0.00045 0.00040 0.00034 0.00123 0.00118 0.00112 -0.00117 -0.00063 -0.00047 -0.00199 -0.00145 -0.00128 0.00038 -0.00009 -0.00009 0.00195 0.00148 0.00148 0.00165 0.00120 0.00145 0.00048 0.00003 0.00028 -0.00190 -0.00086 -0.00088 0.00431 0.00535 0.00533 0.00208 0.00232 0.00289 -0.00400 -0.00376 -0.00319 -0.00122 -0.00112 -0.00097 -0.00113 -0.00104 -0.00088 -0.00123 -0.00114 -0.00099 0.00187 0.00132 0.00078 0.00109 0.00054 0.00000 0.00113 0.00058 0.00005 -0.00115 -0.00095 -0.00146 -0.00053 -0.00032 -0.00083 -0.00116 -0.00095 -0.00146 -0.00040 0.00006 -0.00008 0.00029 0.00023 -0.00028 -0.00115 -0.00148 -0.00030 -0.00029 0.00012 0.00005 -0.00061 0.00012 0.00036 0.00002 -0.00025 -0.00001 0.00020 -0.00074 -0.00010 0.00015 0.00030 0.00043 0.00014 0.00022 0.00012 -0.00055 0.00036 0.00104 0.00104 0.00108 0.00187 -0.00022 0.00011 0.00031 0.00024 -0.00015 -0.00031 -0.00016 -0.00050 0.00046 -0.00023 0.00059 -0.00014 -0.00015 -0.00019 -0.00023 0.00054 -0.00005 0.00012 0.00042 -0.00009 0.00036 -0.00087 0.00007 0.00009 0.00101 -0.00011 -0.00033 0.00004 -0.00056 -0.00012 0.00059 0.00002 -0.00009 -0.00082 0.00097 -0.00067 0.00049 0.00026 0.00037 0.00134 0.00111 0.00122 -0.00133 -0.00048 -0.00032 -0.00221 -0.00137 -0.00121 0.00093 0.00048 0.00061 0.00216 0.00171 0.00184 0.00087 0.00018 0.00058 0.00002 -0.00067 -0.00027 -0.00387 -0.00296 -0.00325 0.00375 0.00466 0.00437 0.00257 0.00318 0.00406 -0.00484 -0.00422 -0.00334 -0.00126 -0.00125 -0.00084 -0.00110 -0.00109 -0.00068 -0.00142 -0.00140 -0.00100 0.00288 0.00239 0.00210 0.00194 0.00145 0.00115 0.00194 0.00146 0.00116 -0.00007 -0.00022 -0.00094 0.00053 0.00039 -0.00033 0.00009 -0.00006 -0.00078 2.78551 2.77342 1.92932 2.79820 2.79491 1.96410 2.77201 2.78188 1.92951 2.93762 2.11112 2.09162 2.94819 2.10593 2.09098 2.09649 2.11043 2.12016 2.09390 2.96510 2.09361 2.09375 2.10343 2.09191 2.08834 2.01213 2.01857 2.01431 1.86574 1.85870 2.11481 2.00581 2.01310 1.94310 1.98976 1.87076 1.88750 1.89680 1.87285 2.00663 1.96235 1.88814 1.85916 1.89785 1.84204 1.92060 1.94479 1.95918 1.88827 1.89785 1.85036 1.99862 1.98033 1.87308 1.85144 1.89261 1.86194 1.96515 1.92297 1.88633 1.92182 1.89564 1.86886 1.92961 1.96212 1.89641 1.91296 1.90826 1.85232 1.07221 -1.06891 -3.13877 -2.67887 1.46321 -0.60666 -2.22787 1.92395 -0.10323 1.52535 -0.60602 -2.63319 -2.39016 1.79846 -0.27397 -0.32681 -2.42137 1.78938 1.23588 -0.91695 -2.95349 -0.83138 -2.98421 1.26244 1.02619 -1.10295 3.12790 -2.70223 1.45181 -0.60053 -2.15152 1.98757 -0.05729 1.57918 -0.56491 -2.60978 0.85945 2.98793 -1.29302 3.05830 -1.09640 0.90583 -1.19709 0.93139 2.93362 0.96659 -3.11860 -1.12425 -3.13045 -0.93245 1.06190 -1.15278 1.04522 3.03956 0.83497 3.00743 -1.25213 2.98845 -1.12228 0.90135 -1.25345 0.91900 2.94263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000064 0.003273 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.772996e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 4 5 22 6 8 23 7 9 24 6 10 11 7 12 13 14 15 16 17 9 18 19 20 21 1.4742 1.4676 1.021 1.4806 1.4789 1.0395 1.4675 1.4729 1.0212 1.5547 1.1171 1.1068 1.5604 1.1143 1.1063 1.1094 1.1169 1.1219 1.1079 1.5695 1.1079 1.1079 1.1129 1.1068 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 4 5 6 6 8 7 7 9 1 1 1 6 6 10 1 1 1 7 7 12 2 2 2 4 4 14 3 3 3 5 5 16 2 2 2 9 9 18 3 3 3 8 8 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 22 22 8 23 23 9 24 24 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 119.6452 115.2735 115.6485 115.4429 106.8782 106.4363 121.11 114.8622 115.2351 111.344 113.9987 107.1687 108.1317 108.6872 107.3243 114.9806 112.4629 108.1557 106.5352 108.705 105.5487 110.0512 111.4394 112.2657 108.1592 108.7418 106.0106 114.488 113.4696 107.2987 106.1291 108.4345 106.6761 112.5373 110.1841 108.0979 110.1096 108.6439 107.0847 110.5246 112.4205 108.6611 109.6515 109.2798 106.1686 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 5 22 22 22 4 4 4 22 22 22 8 8 8 23 23 23 6 6 6 23 23 23 9 9 9 24 24 24 7 7 7 24 24 24 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 10 11 6 10 11 7 12 13 7 12 13 4 14 15 4 14 15 9 18 19 9 18 19 5 16 17 5 16 17 8 20 21 8 20 21 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 3 20 21 3 20 21 3 20 61.4045 -61.259 -179.8599 -153.5646 83.7718 -34.8291 -127.5717 110.2618 -5.8961 87.5226 -34.6439 -150.8018 -136.9993 103.0168 -15.7322 -18.8486 -138.8325 102.4185 70.7607 -52.5481 -169.2558 -47.6357 -170.9446 72.3477 59.0179 -63.0248 179.4017 -155.0418 82.9155 -34.6579 -123.4203 113.6972 -3.5154 90.7574 -32.1251 -149.3377 49.3151 171.2672 -74.0362 175.2909 -62.757 51.9396 -68.5072 53.4449 168.1415 55.2164 -178.8197 -64.535 -179.4724 -53.5085 60.7762 -66.1609 59.8031 174.0877 47.8446 172.3252 -71.6877 171.195 -64.3244 51.6627 -71.8226 52.658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:4,6,5,7,8,9,1,2,3/E:(1,2,3,4,5,6)(7,8,9)/rA:24NNNCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s2;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969039 0.000000 3.135188 2.964140 0.000000 1.491420 2.547403 3.970359 0.000000 1.489398 3.448077 2.560376 2.515219 0.000000 2.533838 1.494298 3.646666 1.545119 3.031379 0.000000 2.481221 3.708922 1.494157 3.684293 1.546390 3.890963 0.000000 3.824196 1.486785 2.464478 3.695211 3.739970 2.493976 3.603188 0.000000 3.633073 2.581348 1.489560 3.968202 2.975272 3.138154 2.529212 1.551746 0.000000 2.183887 3.482436 4.790147 1.111363 2.892920 2.173186 4.310142 4.505883 4.656860 0.000000 2.092957 2.858382 4.626293 1.116271 3.428829 2.177922 4.430399 4.239926 4.758456 1.788909 0.000000 2.163327 4.527668 3.474828 3.184871 1.111122 3.939885 2.170256 4.817837 3.931670 3.246371 4.064990 0.000000 2.164601 3.229477 2.746689 2.562749 1.114712 2.607144 2.184090 3.318611 2.559320 2.775758 3.637556 1.778362 0.000000 3.462423 2.096013 4.689976 2.170194 4.096239 1.115654 5.005090 3.136635 4.061087 2.526230 2.424650 4.932210 3.623057 0.000000 2.934676 2.176577 3.622660 2.185003 2.890716 1.109860 3.802983 2.538259 2.809684 2.438307 3.088146 3.703908 2.094679 1.778706 0.000000 3.407124 4.668967 2.175285 4.586272 2.166781 4.760666 1.112215 4.338479 2.994190 5.050350 5.418624 2.348270 2.609003 5.871613 4.466190 0.000000 2.602533 4.157139 2.086521 4.001039 2.181486 4.462310 1.117099 4.269218 3.416099 4.707808 4.521409 2.618324 3.093998 5.541468 4.601075 1.796348 0.000000 4.584612 2.127651 3.426348 4.181012 4.432072 2.741750 4.481679 1.109994 2.183592 4.815112 4.764331 5.447917 3.771465 3.093058 2.539092 5.100833 5.259714 0.000000 4.530234 2.088603 2.740276 4.521488 4.541418 3.414364 4.107312 1.114477 2.186783 5.435706 4.889515 5.632835 4.285046 3.951974 3.623468 4.846657 4.593250 1.785521 0.000000 4.714857 3.505321 2.160404 5.060223 3.922135 4.134330 3.267550 2.182819 1.108909 5.702843 5.853619 4.771595 3.453440 4.964308 3.693943 3.444014 4.145805 2.502720 2.491062 0.000000 3.432906 2.908721 2.170618 3.651394 2.540734 2.900660 2.583547 2.188472 1.112170 4.102225 4.613604 3.360725 1.785380 3.831626 2.237796 2.891490 3.635449 2.490549 3.102431 1.775437 0.000000 1.023227 3.916378 3.945773 2.070463 2.075616 3.411404 3.043295 4.836536 4.597273 2.461408 2.367720 2.271131 2.912170 4.215751 3.829685 3.847301 2.888926 5.603605 5.496589 5.656102 4.364397 0.000000 2.487891 1.036350 2.586713 2.506312 3.152403 2.081125 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-0.29879 0.25597 -0.45769 -0.38826 -0.21966 0.30625 0.26421 -0.21237 -0.33249 -0.29673 -0.61683 -0.63875 -0.64551 -0.03973 0.45736 0.13901 -0.07048 -0.26126 0.26640 -0.10104 -0.22630 0.06256 0.04694 -0.31467 0.14141 0.04223 0.16610 -0.16427 0.38136 0.32958 0.01607 -0.51761 0.24494 -0.26396 0.29719 -0.12462 0.60399 0.44210 0.57551 0.18069 -0.47262 0.00671 -0.33677 -1.57208 -0.68677 -0.83133 -0.07072 -0.90436 -0.06996 0.66155 -1.03447 -0.16030 -0.52794 0.32786 -0.16962 -0.13212 0.22092 0.25626 -0.05751 0.23965 -0.00981 0.18705 0.49793 -0.04836 -0.00292 0.09570 0.07397 -0.67250 -0.05103 0.03847 0.02111 0.03640 -0.00964 -0.03343 0.04362 -0.05356 -0.02460 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15942 0.83096 0.83770 0.77123 0.90096 1.03232 1.09341 0.08968 0.23390 0.36054 1.15944 0.83093 0.84350 0.74824 1.08501 0.98112 0.95531 0.31789 0.17644 0.18843 1.15942 0.83097 0.83771 0.76889 1.04694 0.89267 1.08767 0.24567 0.08013 0.34692 1.17436 0.81425 0.73308 0.62453 0.80599 0.88669 0.92504 0.09288 0.15285 0.22489 1.17434 0.81424 0.73166 0.63723 0.84089 0.92214 0.86171 0.04937 0.21956 0.13043 1.17436 0.81423 0.73328 0.61236 0.92186 0.83596 0.86368 0.21861 0.06029 0.13183 1.17440 0.81421 0.73676 0.60105 0.89273 0.79206 0.92352 0.15678 0.07231 0.19724 1.17440 0.81420 0.73587 0.59480 0.84486 0.85194 0.91173 0.10910 0.13244 0.23332 1.17435 0.81425 0.73193 0.62213 0.87989 0.89257 0.85092 0.14907 0.15546 0.12906 0.51580 0.29512 0.51220 0.26693 0.51499 0.27425 0.51362 0.27925 0.51269 0.26443 0.51828 0.30031 0.51687 0.31320 0.51047 0.27230 0.51612 0.29273 0.51265 0.27111 0.51533 0.28144 0.51654 0.29491 0.51187 0.22842 0.49252 0.20473 0.51242 0.22922 1.9136 -1.8857 2.0676 3.3901 -55.2808 -52.4777 -58.5749 4.8706 -1.7508 1.8389 0.1637 2.9668 -3.1305 4.8706 -1.7508 1.8389 11.4749 -12.6012 -5.4335 6.9988 -2.9165 -2.3769 -0.7092 -0.5045 -2.9513 -5.0508 -725.3046 -684.0097 -178.2299 13.5366 -14.1622 -1.0383 8.4549 3.1371 -3.4557 -248.7401 -156.9379 -150.7629 5.3387 -3.5022 -3.0414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:4,6,5,7,8,9,1,2,3/E:(1,2,3,4,5,6)(7,8,9)/rA:24NNNCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s2;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843258 0.000000 3.049905 2.876843 0.000000 1.474237 2.487484 3.910346 0.000000 1.467598 3.443266 2.546929 2.543139 0.000000 2.501756 1.480590 3.584760 1.554675 3.099432 0.000000 2.554028 3.686088 1.467493 3.742720 1.560433 3.912898 0.000000 3.812518 1.478881 2.500713 3.712965 3.896597 2.502120 3.675515 0.000000 3.661597 2.535650 1.472890 4.025487 3.167112 3.160860 2.560570 1.569456 0.000000 2.181948 3.436935 4.723028 1.117097 2.909101 2.178500 4.340906 4.538284 4.732233 0.000000 2.088473 2.794054 4.571603 1.106812 3.439169 2.178233 4.515077 4.217377 4.783031 1.791452 0.000000 2.155307 4.529894 3.457949 3.239427 1.114348 4.050933 2.160208 5.001417 4.166503 3.323142 4.074177 0.000000 2.095140 3.357183 2.849285 2.554703 1.106312 2.724535 2.183146 3.648952 2.929126 2.691197 3.623884 1.768227 0.000000 3.434688 2.150280 4.637019 2.173217 4.143034 1.109406 5.021669 3.135069 4.064603 2.503505 2.445248 5.022519 3.692039 0.000000 2.865032 2.166301 3.501588 2.186412 2.921861 1.116926 3.720485 2.577157 2.823018 2.444231 3.087589 3.817543 2.186315 1.778158 0.000000 3.465234 4.562516 2.173417 4.569977 2.160193 4.659250 1.121948 4.319357 2.937592 4.989214 5.449713 2.392957 2.466306 5.744220 4.225579 0.000000 2.841810 4.293093 2.085183 4.230952 2.180799 4.646738 1.107938 4.427394 3.452565 4.886937 4.817102 2.472502 3.086545 5.744154 4.639711 1.788773 0.000000 4.558298 2.131976 3.450601 4.179516 4.589443 2.722911 4.526147 1.107942 2.210527 4.830233 4.716874 5.661738 4.100693 3.046010 2.585791 5.024945 5.385827 0.000000 4.513295 2.105334 2.838142 4.527130 4.686529 3.422034 4.212356 1.107887 2.191422 5.454553 4.853116 5.785697 4.605976 3.962165 3.658342 4.896353 4.783006 1.782183 0.000000 4.745756 3.479211 2.158337 5.131125 4.125389 4.179594 3.275399 2.208308 1.112929 5.806314 5.880521 5.037470 3.853200 4.991919 3.756411 3.383140 4.099680 2.576835 2.479137 0.000000 3.540713 2.884284 2.106547 3.783614 2.809419 2.959888 2.594549 2.198909 1.106768 4.253954 4.714344 3.712868 2.229432 3.848151 2.268847 2.738124 3.661902 2.487662 3.095739 1.774697 0.000000 1.020994 3.631064 3.698081 2.121569 2.119775 3.387336 3.054927 4.678480 4.535232 2.698191 2.317617 2.408680 2.953493 4.212124 3.855519 3.971138 2.977991 5.488851 5.255746 5.589766 4.495664 0.000000 2.244517 1.039508 2.371068 2.394562 2.949202 2.041184 3.062086 2.034116 2.605020 3.470286 2.638277 4.001889 3.197575 2.896427 2.713822 4.074306 3.467866 2.961169 2.438986 3.602012 3.068949 2.889295 0.000000 3.846496 3.526131 1.021214 4.780489 3.425075 4.461026 2.111059 3.015629 2.120097 5.658280 5.318457 4.230610 3.839910 5.472978 4.462734 2.678668 2.306830 3.999491 2.984125 2.396608 2.955964 4.338084 2.949029 0.000000 1.8631946 1.7252314 1.0211706 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3508 LenP2D= 12715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.74D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -401.106246516876 -401.141077542802 -0.034831025926 -401.280130562698 -0.139053019896 -401.282225269888 -0.002094707190 -401.285157883865 -0.002932613977 -401.285191612643 -0.000033728777 -401.285192482116 -0.000000869473 -401.285042969667 0.000149512449 -401.285043182986 -0.000000213319 -401.285043173433 0.000000009553 -401.285043200747 -0.000000027314 -401.285043201071 -0.000000000324 -401.285043201123 -0.000000000053 -401.285043201130 -0.000000000006 -401.285043201 14 3.992426817139e+02 -1.947669921977e+03 6.403127109633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27428884. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.52865051e-01 -7.41891714e-01 8.13457610e-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 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006968704 0.004719062 0.014495782 0.011219589 -0.006256950 0.006739636 -0.000722819 -0.005080447 0.014476112 -0.004373606 -0.001025963 -0.012489751 0.004806738 0.002594635 -0.007816883 -0.012613634 0.006270288 -0.006250145 0.005079553 -0.002563405 -0.008188475 -0.006845546 0.010997470 -0.004833021 -0.003419294 0.002857652 -0.005073793 -0.001817147 -0.000237496 0.003955265 0.001890791 0.001114943 0.004308959 0.001027362 0.000186628 -0.000609449 -0.000256790 -0.007709699 -0.006154905 0.002304350 -0.006438398 0.004551960 0.001846582 0.001679263 -0.000139682 0.003017140 0.000162622 0.003988995 -0.000958989 -0.002117985 0.007413047 -0.001594238 -0.000145201 -0.000612205 0.001465538 -0.002371486 0.004519278 0.000481818 0.001172079 0.000137709 0.002883511 0.003582589 -0.003227681 0.000279065 -0.003125549 -0.005791080 0.001056470 0.000108790 0.002264593 0.002212260 0.001626558 -0.005664264 0.014495782 0.005299439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.296417958708 -401.296452856241 -0.000034897533 -401.296452561231 0.000000295010 -401.296453479880 -0.000000918649 -401.296453505537 -0.000000025657 -401.296453509731 -0.000000004194 -401.296453509787 -0.000000000056 -401.296453509787 0.000000000000 -401.296453510 8 3.992183342772e+02 -1.948786330255e+03 6.409297778705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27428849. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -13.972320 -13.968424 -13.942567 -9.916924 -9.915688 -9.914667 -9.908474 -9.899920 -9.896005 -0.826385 -0.798730 -0.782171 -0.662862 -0.656554 -0.595394 -0.557100 -0.513397 -0.511967 -0.454332 -0.429982 -0.415154 -0.397526 -0.397027 -0.373848 -0.364613 -0.340645 -0.332003 -0.329556 -0.324106 -0.302644 -0.294042 -0.282884 -0.278963 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15918 0.83133 0.81501 0.71806 0.90917 1.14272 1.03615 0.09136 0.39002 0.25302 1.15939 0.83096 0.83914 0.74857 1.08157 0.96288 0.99154 0.29753 0.13505 0.22723 1.15917 0.83134 0.81490 0.71114 1.13935 0.91483 1.03656 0.37553 0.09195 0.25344 1.17436 0.81427 0.73284 0.61803 0.80454 0.88547 0.92702 0.09169 0.14488 0.22880 1.17435 0.81428 0.73254 0.62027 0.84073 0.91600 0.86620 0.04822 0.19101 0.14986 1.17436 0.81425 0.73389 0.60919 0.92104 0.83875 0.86049 0.20205 0.06318 0.12525 1.17439 0.81426 0.73569 0.59945 0.88933 0.79555 0.92389 0.15331 0.06428 0.20051 1.17439 0.81422 0.73537 0.60834 0.84673 0.85203 0.91431 0.10995 0.12050 0.23973 1.17436 0.81430 0.73196 0.62160 0.87726 0.88161 0.86038 0.14209 0.15198 0.13881 0.51406 0.29604 0.51500 0.26558 0.51414 0.28207 0.51698 0.27439 0.51597 0.27157 0.51661 0.31450 0.51230 0.31272 0.51616 0.28550 0.51565 0.28720 0.51651 0.26921 0.51452 0.28318 0.51744 0.28312 0.50505 0.22770 0.48678 0.21141 0.50537 0.22683 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 N N N C C C C C C H H H H H H H H H H H H H H H -0.345992 -0.273867 -0.328199 -0.421906 -0.353457 -0.342456 -0.350651 -0.415553 -0.394344 0.189907 0.219419 0.203791 0.208627 0.212455 0.168887 0.174982 0.198336 0.197144 0.214284 0.202294 0.199443 0.267248 0.301813 0.267796 0.00000 7.63577677e-01 -6.29231447e-01 3.56568155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9408 -1.5993 0.9063 2.6732 -56.6680 -53.3413 -56.4552 3.8844 -3.5043 2.7576 -1.1798 2.1469 -0.9671 3.8844 -3.5043 2.7576 4.4776 -3.7744 -11.0332 6.5964 -4.6642 -5.1825 3.0616 -2.3173 -8.2347 -6.7297 -745.9459 -721.6431 -170.5789 5.2503 -22.1685 -7.0022 15.8941 -4.2574 2.4809 -251.0456 -151.0008 -145.1673 5.1187 -6.6314 2.5503 0 -401.2964535 9.992E-9 1.103E-4 -0.8771688,1.5961471,-0.7189784,2.8879653,-2.6053788,2.0501781 C01 [X(C6H15N3)] 0.7635777 -0.6292314 0.3565682 @ -0.000046676 0.000047725 -0.000123981 0.000171232 -0.000104016 -0.000140383 0.000123594 0.000161266 0.000301310 0.000115069 0.000004354 0.000053643 0.000229283 0.000182046 0.000083573 0.000001203 0.000011357 -0.000001997 -0.000320472 0.000183741 -0.000202008 0.000027865 -0.000148309 0.000153748 -0.000153611 -0.000226184 -0.000386552 -0.000014223 -0.000028093 0.000022859 -0.000019110 -0.000010684 0.000020767 -0.000009537 -0.000038932 -0.000021723 -0.000018454 0.000026807 0.000125999 -0.000006068 0.000032561 0.000009744 -0.000008552 -0.000026286 -0.000028324 -0.000034717 -0.000006744 0.000040259 0.000053789 -0.000016348 -0.000045562 0.000018122 -0.000013560 -0.000013231 0.000015295 0.000010352 -0.000032145 0.000014913 0.000081100 0.000008819 0.000066527 -0.000062473 0.000140678 0.000010518 -0.000009245 0.000012021 -0.000147210 0.000038309 0.000038385 -0.000068779 -0.000088744 -0.000015898 114.0843 AuxInfo=1/0/N:4,6,5,7,8,9,1,2,3/E:(1,2,3,4,5,6)(7,8,9)/rA:24NNNCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s2;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000188318 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:4,6,5,7,8,9,1,2,3/E:(1,2,3,4,5,6)(7,8,9)/rA:24NNNCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s2;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19927.inp" -scrdir="/scratch/" chk=000188318-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 000188318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000350 0.000131 0.012781 0.004948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.570429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.3417547991 120 276 120 36 36 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 24 24 24 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 0 114.0843 AuxInfo=1/0/N:4,6,5,7,8,9,1,2,3/E:(1,2,3,4,5,6)(7,8,9)/rA:24NNNCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s2;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843258 0.000000 3.049905 2.876844 0.000000 1.474238 2.487483 3.910346 0.000000 1.467597 3.443266 2.546929 2.543139 0.000000 2.501756 1.480591 3.584761 1.554675 3.099431 0.000000 2.554028 3.686088 1.467493 3.742720 1.560434 3.912899 0.000000 3.812518 1.478881 2.500713 3.712965 3.896597 2.502121 3.675515 0.000000 3.661597 2.535650 1.472890 4.025487 3.167111 3.160861 2.560569 1.569457 0.000000 2.181948 3.436935 4.723028 1.117098 2.909101 2.178500 4.340906 4.538284 4.732233 0.000000 2.088474 2.794055 4.571604 1.106812 3.439169 2.178234 4.515078 4.217378 4.783031 1.791452 0.000000 2.155307 4.529895 3.457950 3.239428 1.114349 4.050933 2.160209 5.001418 4.166503 3.323142 4.074177 0.000000 2.095139 3.357183 2.849285 2.554703 1.106311 2.724535 2.183146 3.648952 2.929125 2.691197 3.623884 1.768228 0.000000 3.434689 2.150281 4.637019 2.173217 4.143034 1.109405 5.021669 3.135069 4.064603 2.503505 2.445248 5.022519 3.692038 0.000000 2.865032 2.166301 3.501589 2.186412 2.921860 1.116926 3.720486 2.577158 2.823019 2.444230 3.087589 3.817543 2.186315 1.778157 0.000000 3.465234 4.562517 2.173417 4.569977 2.160193 4.659251 1.121948 4.319357 2.937592 4.989214 5.449713 2.392957 2.466306 5.744220 4.225579 0.000000 2.841809 4.293093 2.085183 4.230952 2.180799 4.646738 1.107939 4.427395 3.452565 4.886937 4.817102 2.472502 3.086546 5.744154 4.639712 1.788774 0.000000 4.558298 2.131977 3.450601 4.179516 4.589443 2.722912 4.526147 1.107942 2.210528 4.830234 4.716875 5.661739 4.100693 3.046010 2.585792 5.024945 5.385828 0.000000 4.513295 2.105334 2.838142 4.527129 4.686529 3.422034 4.212356 1.107886 2.191422 5.454553 4.853116 5.785697 4.605976 3.962165 3.658343 4.896354 4.783007 1.782182 0.000000 4.745755 3.479211 2.158337 5.131124 4.125388 4.179594 3.275398 2.208309 1.112929 5.806314 5.880522 5.037470 3.853200 4.991919 3.756411 3.383140 4.099680 2.576835 2.479137 0.000000 3.540713 2.884284 2.106547 3.783613 2.809419 2.959888 2.594549 2.198909 1.106768 4.253954 4.714344 3.712868 2.229432 3.848150 2.268847 2.738124 3.661902 2.487662 3.095738 1.774696 0.000000 1.020995 3.631064 3.698082 2.121569 2.119775 3.387336 3.054927 4.678480 4.535232 2.698190 2.317617 2.408680 2.953493 4.212124 3.855519 3.971138 2.977991 5.488851 5.255746 5.589766 4.495664 0.000000 2.244516 1.039508 2.371068 2.394562 2.949202 2.041185 3.062086 2.034116 2.605020 3.470286 2.638277 4.001889 3.197575 2.896427 2.713822 4.074307 3.467866 2.961169 2.438986 3.602012 3.068948 2.889296 0.000000 3.846496 3.526132 1.021214 4.780489 3.425075 4.461026 2.111059 3.015629 2.120097 5.658280 5.318457 4.230610 3.839910 5.472979 4.462735 2.678668 2.306829 3.999491 2.984126 2.396609 2.955964 4.338084 2.949030 0.000000 C6H15N3 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 0 114.0843 AuxInfo=1/0/N:4,6,5,7,8,9,1,2,3/E:(1,2,3,4,5,6)(7,8,9)/rA:24NNNCCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3s5;s2;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8631944 1.7252314 1.0211706 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= 3570 NPrTT= 17625 LenC2= 3508 LenP2D= 12715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.74D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -401.114656738717 -401.150862655833 -0.036205917117 -401.291501714337 -0.140639058504 -401.293959241552 -0.002457527215 -401.296567966190 -0.002608724638 -401.296598477041 -0.000030510852 -401.296599460926 -0.000000983885 -401.296477855090 0.000121605837 -401.296478030391 -0.000000175301 -401.296478025514 0.000000004877 -401.296478061198 -0.000000035684 -401.296478061611 -0.000000000413 -401.296478061665 -0.000000000055 -401.296478061661 0.000000000004 -401.296478062 14 3.992181909300e+02 -1.948786182643e+03 6.409297588518e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27429053. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27433402. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 7.62D+01 1.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 3.60D+00 3.06D-01. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 1.16D-02 1.35D-02. 72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 1.72D-06 1.23D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 4.49D-11 6.42D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 1.45D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 320 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.930 -0.198 90.858 0.976 -0.996 70.724 132.935 -0.560 134.289 1.789 -2.210 123.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT711.500S 2017-10-25T20:06:17.000+02:00 -13.97230 -13.96844 -13.94257 -9.91692 -9.91569 -9.91467 -9.90848 -9.89992 -9.89601 -0.82638 -0.79873 -0.78217 -0.66286 -0.65655 -0.59539 -0.55710 -0.51340 -0.51197 -0.45433 -0.42998 -0.41515 -0.39753 -0.39703 -0.37385 -0.36461 -0.34064 -0.33200 -0.32955 -0.32410 -0.30264 -0.29404 -0.28288 -0.27896 -0.16050 -0.15503 -0.13793 0.06951 0.07768 0.08215 0.10280 0.10692 0.11297 0.13342 0.13639 0.14491 0.14915 0.15196 0.17671 0.17990 0.18627 0.18906 0.19951 0.20308 0.20582 0.21672 0.21724 0.22457 0.23204 0.24589 0.25836 0.29340 0.30637 0.31164 0.33440 0.35317 0.35597 0.36969 0.38167 0.39334 0.39716 0.41124 0.41723 0.44427 0.46045 0.47488 0.48458 0.49903 0.50983 0.60677 0.64790 0.67883 0.70708 0.72544 0.75340 0.77853 0.80604 0.83990 0.86383 0.90759 0.92536 0.93550 0.96764 0.98003 0.98514 1.03179 1.05804 1.06971 1.08791 1.09664 1.10577 1.12834 1.14792 1.16340 1.17765 1.19413 1.33263 1.35107 1.38643 1.42417 1.50051 1.61757 22.48878 22.54448 22.54558 22.63811 22.64183 22.65312 31.49726 31.50379 31.55237 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 N N N C C C C C C H H H H H H H H H H H H H H H -0.345867 -0.273882 -0.328289 -0.421941 -0.353629 -0.342545 -0.350521 -0.415552 -0.394392 0.189908 0.219422 0.203801 0.208692 0.212480 0.168945 0.174978 0.198306 0.197131 0.214291 0.202296 0.199490 0.267219 0.301830 0.267830 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.078648 0.027948 -0.060459 -0.012611 0.058864 0.038879 0.022763 -0.004129 0.007393 0.00000 -7.46269005e-02 9.82281025e-01 3.68546645e-01 9.19303869e+01 -1.98155729e-01 9.08584134e+01 9.75620529e-01 -9.96069205e-01 7.07244925e+01 -5.8430 0.0002 0.0006 0.0007 18.8759 24.3062 150.9633 177.0994 186.5213 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 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 150.9051 177.0553 186.4257 205.2445 258.5276 282.8781 299.2644 311.9092 373.5470 397.1476 438.1904 516.2193 548.5195 600.2073 758.4278 791.8956 816.1151 831.5399 867.0909 876.1862 924.6049 970.7768 1003.0346 1036.5452 1065.0743 1098.6108 1127.2321 1159.4241 1166.7556 1184.2621 1203.5169 1223.5527 1235.9450 1254.0541 1258.3316 1288.3977 1325.8758 1333.8501 1345.9493 1352.6976 1356.3627 1373.8168 1446.0380 1449.3244 1458.7201 1465.1308 1466.5298 1471.6464 1476.0549 1506.0617 1508.6559 2833.9250 2875.2479 2891.6495 2919.7135 2928.2118 2972.6601 2977.8539 3005.8745 3021.0731 3027.1765 3036.5651 3043.7906 3298.9796 3539.2731 3543.8444 2.4305 2.2827 3.9118 3.0311 1.9638 1.4816 1.5814 3.2919 1.9080 1.7421 1.5639 2.2412 1.9669 2.9585 2.5495 2.1678 2.1307 1.5983 2.1176 1.7788 2.1281 2.5381 2.2890 1.8416 1.9862 1.9445 1.8650 2.9636 1.9921 2.3948 1.5596 1.3629 1.2640 1.1820 1.1398 1.3322 1.2627 1.2884 1.2437 1.2378 1.3172 1.3061 1.2238 1.1600 1.1115 1.1096 1.1168 1.1279 1.1221 1.0819 1.1362 1.0704 1.0692 1.0724 1.0708 1.0682 1.0853 1.0629 1.0862 1.0948 1.0899 1.0926 1.0996 1.0709 1.0763 1.0765 0.0326 0.0422 0.0801 0.0752 0.0773 0.0699 0.0834 0.1887 0.1569 0.1619 0.1769 0.3519 0.3487 0.6279 0.8640 0.8010 0.8361 0.6511 0.9380 0.8046 1.0719 1.4093 1.3569 1.1658 1.3275 1.3828 1.3962 2.3472 1.5978 1.9788 1.3310 1.2022 1.1376 1.0952 1.0633 1.3030 1.3078 1.3505 1.3275 1.3345 1.4277 1.4524 1.5077 1.4357 1.3935 1.4033 1.4152 1.4393 1.4404 1.4458 1.5236 5.0649 5.2081 5.2833 5.3784 5.3962 5.6507 5.5534 5.7824 5.8873 5.8848 5.9356 6.0020 6.8671 7.9434 7.9658 3.3634 2.3255 4.0852 2.4924 4.9591 60.0899 54.1283 6.4225 2.3580 13.0319 74.9783 14.5727 27.0084 14.4416 80.8525 0.8243 2.0171 21.1115 2.3560 6.9245 44.5783 3.0002 2.9283 7.7217 36.2630 17.0741 7.3820 9.0154 45.9444 33.8552 16.8937 35.1740 17.1344 4.6823 2.1929 2.5952 2.7174 4.6042 6.0570 7.5683 5.5084 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