Gaussian 16 GINC-C202-16 UVIQOSKI hydroxylamine-complexed optimization ES64L-G16RevC.01 1-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 61 61 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Opt=CalcAll SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None guess=(mix, always) 300.91509999999994 0 1 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/1858403/uviqoski.STeF8236Nw/Gau-568735.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/1858403/uviqoski.STeF8236Nw/" Mem=211Gb NProcShared=64 Chk=hydroxylamine-complexed.chk #UB3PW91/Def2SVP Opt=CalcAll SCF=tight gfinput Integral(SuperFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,32=2,38=5,53=158/2 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 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,32=2,38=5,53=158/2 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 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(-8) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 hydroxylamine-complexed optimization Add virtual bond connecting atoms O18 and Mo1 Dist= 4.85D+00. Add virtual bond connecting atoms H19 and O17 Dist= 4.67D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 16 17 18 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 18 19 19 20 2.3163 1.6696 2.2994 1.6767 2.5658 1.3938 1.4004 1.0948 1.4136 1.0943 1.4122 1.3962 1.3977 1.0924 1.3978 1.0945 1.0935 1.3874 1.0178 2.4707 0.9697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 2 3 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 18 1 1 1 16 16 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 18 18 18 19 3 4 17 18 4 17 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 18 19 19 19 16 20 20 17 102.7053 122.5374 111.1428 77.2946 100.2907 104.21 112.9287 79.7093 75.79 120.8147 119.059 120.1249 120.2472 120.1139 119.6366 118.9312 118.9568 122.0835 119.8948 119.4654 120.6342 121.0827 119.0326 119.8833 119.029 120.4101 120.5601 116.3516 119.4492 111.314 112.1401 123.782 113.0105 108.8638 111.4176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 3 3 1 1 18 18 2 2 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 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 2 3 4 18 2 2 4 4 17 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 7 7 19 19 7 18 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 18 18 18 18 19 19 19 19 19 19 19 16 20 16 20 16 20 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 18 19 18 19 10 14 10 14 5 15 5 15 1 20 1 20 17 17 16 -74.5424 175.5087 67.6178 -4.4913 134.5474 -0.4227 -98.4896 126.5403 18.5385 -116.4315 0.1972 179.6504 -179.3671 0.0862 -0.0273 -179.7108 179.5323 -0.1512 -0.2221 -178.3228 -179.678 2.2213 0.081 179.2273 178.1195 -2.7341 -161.6404 -23.4389 20.3216 158.5231 0.0881 179.6474 -179.0482 0.5111 -0.116 179.567 -179.6716 0.0114 112.7306 -110.7528 -28.7334 107.7831 -119.2528 20.873 -8.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 259 A 242 A 438 259 1073.2998120775 20 1.00e+00 60 F Berny optimization. local minimum Step number 56 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00155 0.00442 0.00508 0.00765 0.01189 0.01686 0.01747 0.01782 0.01866 0.02124 0.02292 0.02358 0.02576 0.02814 0.02968 0.03043 0.03723 0.04808 0.05859 0.07135 0.08766 0.10667 0.10977 0.11085 0.11404 0.11999 0.12254 0.12668 0.13657 0.16182 0.17114 0.18061 0.18882 0.19272 0.20793 0.21635 0.30102 0.34369 0.35501 0.36048 0.36063 0.36330 0.36544 0.36849 0.40317 0.42538 0.43890 0.47059 0.48178 0.48720 0.50829 0.51248 0.52373 0.59501 -3.73350278e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.36443 3.15127 4.32456 3.16120 4.77969 2.63125 2.64083 2.06585 2.65441 2.06686 2.64660 2.65839 2.63750 2.06041 2.63721 2.06605 2.06428 2.65484 1.92950 4.26809 1.83302 1.74744 2.20824 1.93344 1.32026 1.77227 1.80879 1.92962 1.39832 1.38766 2.10476 2.08061 2.09778 2.09523 2.09729 2.09065 2.08741 2.05671 2.13711 2.08877 2.08849 2.10583 2.11106 2.07833 2.09379 2.07908 2.10111 2.10299 1.99032 1.96325 1.86231 1.89372 2.08543 1.94194 1.84077 2.16010 3.06770 3.16863 -1.21171 -3.07198 1.32426 0.01221 2.11592 -0.03585 -1.86474 2.26667 0.11189 -2.03988 -0.00853 3.13866 3.14072 0.00472 0.00226 -3.13425 3.13612 -0.00039 0.00635 -3.06970 -3.14082 0.06632 0.00201 3.12889 3.07492 -0.08139 -2.75005 -0.62631 0.45909 2.58283 -0.00836 3.13164 -3.13509 0.00490 0.00623 -3.14044 -3.13375 0.00276 1.92557 -2.15726 -0.25301 1.94735 -1.92087 0.27414 -0.20467 -0.00013 -0.00000 -0.00017 0.00000 -0.00002 0.00004 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00009 -0.00005 0.00009 -0.00011 0.00007 -0.00009 -0.00010 0.00003 -0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00023 -0.00023 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00027 0.00022 0.00000 0.00000 0.00001 -0.00007 0.00008 0.00001 -0.00002 -0.00012 0.00010 0.00001 0.00001 -0.00005 0.00018 0.00012 0.00015 0.00009 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00009 0.00007 0.00011 0.00008 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00015 0.00013 0.00004 0.00002 0.00010 -0.00009 0.00013 -0.00001 0.00002 -0.00011 -0.00000 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00069 0.00000 0.00005 0.00020 -0.00008 -0.00011 -0.00002 0.00002 -0.00015 0.00002 0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00004 0.00002 -0.00011 0.00020 -0.00012 0.00001 -0.00015 -0.00007 0.00009 0.00005 0.00002 0.00009 -0.00001 -0.00011 -0.00018 0.00016 0.00009 -0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 0.00001 0.00005 0.00004 -0.00037 -0.00031 -0.00040 -0.00034 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00013 0.00013 0.00006 0.00006 -0.00019 -0.00014 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00002 -0.00011 -0.00000 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00069 0.00000 0.00005 0.00020 -0.00008 -0.00011 -0.00002 0.00002 -0.00015 0.00002 0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00004 0.00002 -0.00011 0.00020 -0.00012 0.00001 -0.00015 -0.00007 0.00009 0.00005 0.00002 0.00009 -0.00001 -0.00011 -0.00018 0.00016 0.00009 -0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 0.00001 0.00005 0.00004 -0.00037 -0.00031 -0.00040 -0.00034 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00013 0.00013 0.00006 0.00006 -0.00019 -0.00014 0.00010 4.36441 3.15129 4.32444 3.16120 4.77943 2.63125 2.64083 2.06585 2.65442 2.06685 2.64660 2.65840 2.63750 2.06041 2.63721 2.06605 2.06428 2.65482 1.92950 4.26879 1.83302 1.74749 2.20844 1.93335 1.32014 1.77225 1.80880 1.92947 1.39834 1.38774 2.10477 2.08061 2.09778 2.09523 2.09728 2.09066 2.08741 2.05670 2.13712 2.08877 2.08849 2.10583 2.11106 2.07833 2.09380 2.07908 2.10111 2.10299 1.99033 1.96329 1.86233 1.89361 2.08562 1.94182 1.84078 2.15995 3.06763 3.16872 -1.21166 -3.07196 1.32435 0.01221 2.11581 -0.03603 -1.86458 2.26677 0.11187 -2.03997 -0.00853 3.13866 3.14071 0.00472 0.00228 -3.13425 3.13615 -0.00038 0.00632 -3.06975 -3.14085 0.06627 0.00204 3.12891 3.07497 -0.08134 -2.75042 -0.62661 0.45869 2.58249 -0.00836 3.13162 -3.13509 0.00490 0.00621 -3.14045 -3.13376 0.00277 1.92570 -2.15714 -0.25295 1.94740 -1.92106 0.27401 -0.20457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000075 0.001588 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.016958e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 16 17 18 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 18 19 19 20 2.3096 1.6676 2.2885 1.6728 2.5293 1.3924 1.3975 1.0932 1.4047 1.0937 1.4005 1.4068 1.3957 1.0903 1.3956 1.0933 1.0924 1.4049 1.021 2.2586 0.97 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 18 1 1 1 16 16 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 18 18 18 19 3 4 17 18 4 17 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 18 19 19 19 16 20 20 17 100.1211 126.523 110.7778 75.6451 101.5437 103.6358 110.5589 80.1181 79.5069 120.5941 119.2104 120.1941 120.0481 120.1658 119.7854 119.5999 117.8407 122.4472 119.6777 119.6616 120.6553 120.9549 119.0795 119.9656 119.1225 120.3845 120.4924 114.0368 112.4861 106.7025 108.5022 119.4861 111.2651 105.4683 123.7646 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A36 3 1 18 2 -1 175.7663 -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 2 3 4 18 2 2 4 4 17 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 7 7 19 19 7 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 18 18 18 18 19 19 19 19 19 19 16 20 16 20 16 20 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 18 19 18 19 10 14 10 14 5 15 5 15 1 20 1 20 17 17 -69.4259 -176.0115 75.8744 0.6998 121.2333 -2.0542 -106.8416 129.8709 6.411 -116.8765 -0.4889 179.8318 179.9498 0.2705 0.1297 -179.5795 179.6867 -0.0225 0.3637 -175.8806 -179.9557 3.8 0.1153 179.2724 176.1797 -4.6632 -157.5662 -35.8847 26.3037 147.9852 -0.479 179.4296 -179.6276 0.281 0.357 -179.9342 -179.5509 0.158 110.327 -123.6021 -14.4962 111.5747 -110.0577 15.7073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.316291 0.000000 1.669606 3.139094 0.000000 2.299368 4.047405 3.073485 0.000000 6.614370 7.822913 8.024221 5.947898 0.000000 5.488681 6.625017 6.940333 5.220044 1.393783 0.000000 4.468368 5.415143 6.032420 4.203467 2.434350 1.413649 0.000000 4.881973 5.707802 6.428645 4.059299 2.799103 2.433990 1.412219 0.000000 6.127902 7.072951 7.593487 4.973003 2.411410 2.792826 2.432176 1.397694 0.000000 6.902771 8.030611 8.327401 5.853111 1.400440 2.429742 2.823340 2.434072 1.397806 0.000000 7.462258 8.749384 8.804202 6.851735 1.094807 2.150244 3.420748 3.893851 3.407715 2.167679 0.000000 5.610185 6.765765 6.978272 5.698740 2.161137 1.094279 2.173880 3.426676 3.887089 3.419971 2.474587 0.000000 4.497101 5.061342 6.037129 3.640366 3.891406 3.423943 2.169176 1.092375 2.168598 3.424533 4.986113 4.329270 0.000000 6.680303 7.522739 8.094497 5.283700 3.406222 3.887278 3.418922 2.153187 1.094475 2.162452 4.316644 4.981536 2.485549 0.000000 7.913462 9.076670 9.292216 6.702890 2.169665 3.420243 3.916865 3.425138 2.168882 1.093539 2.503447 4.321651 4.328124 2.499123 0.000000 3.530841 4.252932 5.137913 3.972729 3.698184 2.420553 1.396231 2.457330 3.722661 4.218838 4.569154 2.644959 2.701620 4.606130 5.312329 0.000000 1.676732 3.313361 2.640725 3.332049 5.965910 4.719246 4.036771 4.899317 6.110671 6.580234 6.652886 4.541146 4.862951 6.886639 7.616646 2.996152 0.000000 2.565802 3.055208 4.235408 3.124508 4.785490 3.642183 2.365154 2.795873 4.184994 5.017131 5.745159 3.984342 2.481951 4.835674 6.085575 1.387379 2.698632 0.000000 3.469674 4.373327 4.934506 4.278679 4.018772 2.639242 2.093463 3.346026 4.511224 4.793092 4.720054 2.447040 3.672883 5.460470 5.869660 1.017757 2.470750 1.996778 0.000000 3.077141 2.792872 4.699987 3.839414 5.353733 4.225716 2.933671 3.233502 4.619513 5.528398 6.324544 4.558438 2.757185 5.187513 6.584651 1.932634 3.338801 0.969695 2.561403 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.9966829 0.2297286 0.2191931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.309555 0.000000 1.667579 3.077087 0.000000 2.288456 4.106353 3.089532 0.000000 6.420665 7.636587 7.840317 5.947847 0.000000 5.280671 6.381913 6.739971 5.206040 1.392396 0.000000 4.341660 5.274724 5.922207 4.218224 2.422912 1.404656 0.000000 4.826169 5.721440 6.396409 4.102867 2.793678 2.424442 1.400519 0.000000 6.051358 7.097600 7.544750 5.010656 2.408059 2.785391 2.417658 1.395703 0.000000 6.762864 7.957767 8.208619 5.872210 1.397466 2.423292 2.807038 2.428843 1.395552 0.000000 7.238639 8.512870 8.581678 6.843484 1.093198 2.149310 3.409117 3.886834 3.403110 2.164407 0.000000 5.356423 6.417285 6.718913 5.667370 2.159990 1.093734 2.166945 3.415272 3.879124 3.414081 2.475520 0.000000 4.522698 5.189777 6.084595 3.709536 3.883968 3.411884 2.159079 1.090322 2.165318 3.418041 4.977106 4.314406 0.000000 6.646035 7.634489 8.094565 5.333798 3.401993 3.878652 3.403787 2.150948 1.093305 2.160337 4.311422 4.972377 2.483065 0.000000 7.774455 9.021802 9.175492 6.724124 2.165744 3.413477 3.899406 3.418889 2.165163 1.092371 2.499792 4.316083 4.320938 2.495938 0.000000 3.445152 4.043790 5.060384 4.021669 3.688090 2.407838 1.406759 2.460594 3.722096 4.211287 4.555220 2.622552 2.706865 4.606454 5.303452 0.000000 1.672834 3.297505 2.625733 3.274769 5.624996 4.402487 3.848322 4.753877 5.898711 6.283311 6.270960 4.191106 4.820065 6.707414 7.302609 2.950782 0.000000 2.529302 2.972349 4.193787 3.106072 4.763110 3.616381 2.358530 2.789155 4.173179 4.997641 5.719553 3.951871 2.484094 4.826451 6.065175 1.404880 2.766700 0.000000 3.208975 4.036898 4.677860 4.139470 3.931018 2.559786 2.029831 3.267031 4.419867 4.696253 4.636725 2.386722 3.607187 5.369038 5.770008 1.021048 2.258579 1.959785 0.000000 3.019580 2.666460 4.610099 3.834676 5.390093 4.234005 2.975955 3.327430 4.717416 5.599316 6.346502 4.524646 2.876561 5.303925 6.660730 1.908261 3.391917 0.969990 2.516492 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.9839932 0.2397555 0.2258090 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.23D+02 6.84D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.19D+02 2.58D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.15D+01 4.01D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.61D-01 7.00D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.24D-03 4.06D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.91D-06 2.35D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 7.39D-09 7.97D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.19D-11 3.60D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.06D-14 2.64D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.01D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 155.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 17 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 8 1 1 -0.005316870 -0.000729074 0.002582187 -0.001627217 0.002770674 0.002628207 -0.001340164 -0.003952735 -0.000689829 0.001090403 -0.003179551 0.001588016 0.000324692 0.000067381 -0.001863854 0.004117776 0.000528791 -0.003295550 -0.002534509 0.005835871 0.001849211 0.001039064 -0.003429623 0.004369190 0.000965511 -0.001123696 0.001728939 0.001071843 -0.000970950 0.000650034 0.000622771 -0.000043250 -0.000867387 -0.000134735 0.000295542 -0.000279219 -0.001108487 0.000039407 0.001038224 0.000377849 -0.000482448 0.000509004 0.000768405 -0.000413552 -0.000018702 -0.003183255 -0.007166687 -0.009538958 0.004534265 0.004758268 -0.002413305 0.002627713 0.005324288 0.000820207 0.000815577 0.005374676 -0.000370906 -0.003110634 -0.003503329 0.001574492 0.009538958 0.002875798 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.21D+02 5.86D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.73D+02 2.88D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.60D+01 4.29D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.65D-01 4.86D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.32D-03 3.96D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.31D-06 2.49D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.15D-09 6.99D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.16D-11 2.88D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.16D-14 1.58D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 8.97D-17 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 155.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.36D+02 7.03D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.50D+02 2.92D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.18D+01 4.67D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 3.01D-01 6.25D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.29D-03 4.37D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.07D-06 2.20D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.90D-09 7.38D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.40D-11 4.19D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.92D-14 2.96D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.81D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 156.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118196. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.46D+02 7.44D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.79D+02 3.75D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.36D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.94D-01 6.67D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.22D-03 5.12D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.86D-06 2.39D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.92D-09 8.14D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.08D-11 4.42D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.90D-14 2.43D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.91D-16 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.55D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 156.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.26D+02 6.94D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.26D+02 2.56D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.15D+01 4.07D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.63D-01 7.37D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.23D-03 4.15D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.91D-06 2.49D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 7.26D-09 7.35D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.10D-11 3.88D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.11D-14 2.62D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 8.19D-16 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 155.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.66D+02 7.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 4.07D+02 3.53D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.40D+01 4.32D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 3.17D-01 7.02D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.15D-03 4.00D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.74D-06 2.69D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 8.46D-09 9.21D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.29D-11 5.18D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.66D-14 3.80D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 3.78D-16 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 157.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.46D+02 6.57D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.05D+02 2.89D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.18D+01 4.01D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.70D-01 5.77D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.12D-03 3.87D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.36D-06 2.43D-04. 25 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.13D-09 5.65D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.04D-12 3.04D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.93D-14 1.65D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 3.28D-16 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 63 vectors. Isotropic polarizability for W= 0.000000 155.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.23D+02 6.40D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.75D+02 2.39D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.01D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.49D-01 4.73D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.43D-04 3.79D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.47D-06 1.48D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.95D-09 5.87D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.32D-12 3.07D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.74D-14 2.92D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 6.38D-16 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 154.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.99D+02 6.16D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.70D+02 2.25D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.27D+01 3.58D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.40D-01 4.86D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.62D-04 3.52D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.36D-06 1.39D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.59D-09 6.17D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.07D-11 3.07D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.90D-14 1.90D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 7.60D-16 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.86D-15 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 152.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.23D+02 6.89D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.21D+02 2.55D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.14D+01 4.06D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.61D-01 7.33D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.17D-03 4.12D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.63D-06 2.28D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.50D-09 6.99D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.64D-12 3.65D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.58D-14 2.10D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 8.76D-16 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 155.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.56D+02 6.71D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 4.39D+02 3.35D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.40D+01 4.30D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 3.15D-01 6.50D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.19D-03 4.53D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 4.22D-06 2.66D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 8.35D-09 8.04D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.46D-11 5.88D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.96D-14 8.25D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.36D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 157.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.27D+02 6.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.23D+02 3.35D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.15D+01 4.38D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.66D-01 6.00D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.04D-03 4.91D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.54D-06 1.99D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.02D-09 6.46D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.52D-12 3.51D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.08D-14 2.02D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.55D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 9.98D-15 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 154.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 6.59D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.72D+02 2.80D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.18D+01 4.04D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.38D-01 5.19D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.92D-04 4.51D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.27D-06 1.58D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.03D-09 5.81D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.87D-12 3.44D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.84D-14 1.50D-08. 1 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 8.36D-17 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 154.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.00D+02 6.34D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.60D+02 2.46D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.14D+01 3.90D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.33D-01 4.57D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.31D-04 4.10D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.17D-06 1.68D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.84D-09 6.76D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.62D-12 3.40D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.52D-14 1.42D-08. 1 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 9.77D-17 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 9.21D-15 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 153.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.95D+02 6.46D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.57D+02 2.29D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.12D+01 3.96D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.31D-01 4.99D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.27D-04 3.98D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.42D-06 1.46D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.28D-09 6.80D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.07D-11 3.50D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.71D-14 1.41D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.94D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.70D-15 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.89D+02 6.06D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.76D+02 2.26D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.13D+01 3.71D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.31D-01 5.57D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.20D-04 3.73D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.29D-06 1.49D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.99D-09 6.65D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.96D-12 3.01D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.94D-14 1.50D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.95D-16 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 152.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.02D+02 6.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.76D+02 2.29D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.12D+01 4.13D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.41D-01 5.89D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.38D-04 4.02D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.53D-06 1.64D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.03D-09 6.54D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.01D-11 3.24D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.84D-14 1.31D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.29D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 153.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.89D+02 5.88D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.79D+02 2.40D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.11D+01 3.85D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.26D-01 6.43D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.51D-04 3.86D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.44D-06 1.58D-04. 25 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.93D-09 6.41D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.88D-12 2.94D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.83D-14 2.34D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.04D-16 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 63 vectors. Isotropic polarizability for W= 0.000000 151.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.14D+02 6.65D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.11D+02 2.44D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.12D+01 4.00D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.52D-01 6.76D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.10D-03 4.07D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.14D-06 1.91D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.30D-09 6.13D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.92D-12 3.55D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.73D-14 4.03D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.41D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 154.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.35D+02 6.69D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.96D+02 3.39D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.26D+01 3.97D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.82D-01 5.97D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.18D-03 4.37D-03. 55 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.32D-06 2.11D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 7.05D-09 7.07D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.20D-11 3.69D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.06D-14 1.85D-08. 1 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.87D-17 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 394 with 63 vectors. Isotropic polarizability for W= 0.000000 155.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.11D+02 6.57D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.00D+02 2.95D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.23D+01 4.11D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.53D-01 7.25D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.77D-04 4.48D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.63D-06 1.65D-04. 27 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.79D-09 5.66D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.74D-12 3.11D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.32D-14 4.22D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 3.13D-16 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 63 vectors. Isotropic polarizability for W= 0.000000 153.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.24D+02 6.85D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.03D+02 2.58D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.39D+01 3.96D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.77D-01 5.39D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.08D-03 4.18D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.13D-06 1.59D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.48D-09 7.11D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.75D-12 4.49D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.62D-14 2.80D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.97D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 153.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.97D+02 6.79D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.01D+02 3.13D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.23D+01 4.20D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.43D-01 7.14D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.82D-04 4.81D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.72D-06 1.69D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.25D-09 6.96D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.98D-12 3.64D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.81D-14 1.61D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.40D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 153.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.92D+02 6.67D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.07D+02 3.21D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.09D+01 4.08D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.28D-01 5.96D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.89D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.56D-06 1.42D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.98D-09 7.00D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.06D-11 3.79D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.81D-14 3.26D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.12D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 396 with 63 vectors. Isotropic polarizability for W= 0.000000 153.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.87D+02 6.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.86D+02 2.67D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D+01 4.08D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.14D-01 5.08D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.89D-04 4.28D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.40D-06 1.30D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.34D-09 7.15D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.23D-12 3.51D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.90D-14 1.95D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.55D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 63 vectors. Isotropic polarizability for W= 0.000000 152.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.94D+02 5.96D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.20D+02 3.59D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.10D+01 3.92D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.30D-01 6.14D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-03 5.44D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.63D-06 1.93D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.67D-09 7.43D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-11 3.79D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.26D-14 3.56D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 3.31D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 153.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.89D+02 6.75D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.88D+02 2.87D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D+01 4.21D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.22D-01 5.07D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 8.98D-04 4.29D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.38D-06 1.41D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.82D-09 7.09D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.82D-12 3.55D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.77D-14 1.97D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.81D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 63 vectors. Isotropic polarizability for W= 0.000000 152.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.05D+02 6.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.96D+02 2.97D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.22D+01 4.13D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.44D-01 7.04D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.50D-04 4.52D-03. 56 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.53D-06 1.70D-04. 27 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.67D-09 5.87D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.44D-12 3.06D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.09D-14 3.68D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.10D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 63 vectors. Isotropic polarizability for W= 0.000000 153.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 6.69D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.96D+02 2.65D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.34D+01 4.15D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.49D-01 7.11D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.72D-04 3.98D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.62D-06 1.63D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.78D-09 6.10D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.81D-12 3.37D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.75D-14 5.75D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.21D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 153.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118189. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.07D+02 6.96D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.58D+02 2.48D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.30D+01 4.09D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.70D-01 5.94D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.64D-04 3.90D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.22D-06 2.01D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 7.09D-09 7.66D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.40D-11 4.51D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.87D-13 1.25D-07. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 3.51D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 154.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 7.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.98D+02 2.73D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.22D+01 4.26D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.76D-01 7.71D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.10D-03 4.27D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.51D-06 1.43D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.04D-09 7.00D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.61D-12 2.96D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.92D-14 5.41D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 6.62D-16 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 153.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 7.10D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.08D+02 2.67D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.19D+01 4.51D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.68D-01 7.26D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-03 4.33D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.89D-06 1.66D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.51D-09 6.55D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.46D-12 3.29D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.03D-14 4.85D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.51D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 63 vectors. Isotropic polarizability for W= 0.000000 153.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118175. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.08D+02 6.87D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.79D+02 2.82D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.43D+01 4.55D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.53D-01 7.35D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.04D-03 4.04D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.07D-06 1.92D-04. 28 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.99D-09 7.20D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.71D-12 3.43D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 5.16D-14 6.92D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 9.83D-16 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 153.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118175. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 3.99D+02 6.74D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.85D+02 2.60D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.39D+01 4.58D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.42D-01 5.45D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 9.79D-04 3.45D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.43D-06 1.54D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.54D-09 6.22D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.13D-11 3.82D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.45D-14 2.74D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.32D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 63 vectors. Isotropic polarizability for W= 0.000000 153.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.02D+02 7.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.13D+02 2.30D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.13D+01 4.45D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.57D-01 6.02D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.07D-03 3.98D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.54D-06 1.31D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.34D-09 6.26D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-11 3.87D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.91D-14 4.94D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.61D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 7.10D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.08D+02 2.64D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.20D+01 4.58D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.66D-01 7.23D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-03 4.28D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.91D-06 1.65D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.52D-09 6.61D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.68D-12 3.68D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.21D-14 3.81D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.90D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 153.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 7.10D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.08D+02 2.67D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.20D+01 4.53D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.68D-01 7.26D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-03 4.32D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.89D-06 1.66D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.51D-09 6.55D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.42D-12 3.25D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.11D-14 4.64D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.46D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 63 vectors. Isotropic polarizability for W= 0.000000 153.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118175. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.08D+02 6.80D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.75D+02 2.79D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.44D+01 4.84D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.51D-01 7.38D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.01D-03 4.18D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.11D-06 1.80D-04. 26 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.91D-09 7.02D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.66D-12 3.62D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 7.45D-14 9.37D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.43D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 396 with 63 vectors. Isotropic polarizability for W= 0.000000 153.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.08D+02 7.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.16D+02 2.45D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.59D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.59D-01 6.98D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 3.87D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.43D-06 1.36D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.07D-09 7.19D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.66D-12 3.81D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.72D-14 4.00D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 3.69D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 154.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.13D+02 7.34D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.51D+02 2.90D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.21D+01 4.40D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.87D-01 7.09D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.12D-03 4.82D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.54D-06 1.75D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.32D-09 7.66D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.49D-12 3.08D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.26D-14 5.41D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 6.04D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.82D-14 Solved reduced A of dimension 401 with 63 vectors. Isotropic polarizability for W= 0.000000 154.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 7.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.13D+02 2.70D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.19D+01 4.54D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.70D-01 7.27D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.03D-03 4.41D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.95D-06 1.73D-04. 33 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.64D-09 6.72D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.36D-12 3.66D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.49D-14 3.11D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.70D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 63 vectors. Isotropic polarizability for W= 0.000000 153.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D+02 7.11D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.08D+02 2.67D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.19D+01 4.52D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.68D-01 7.26D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-03 4.34D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.89D-06 1.66D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.52D-09 6.55D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.51D-12 3.33D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.48D-14 4.56D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.22D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 401 with 63 vectors. Isotropic polarizability for W= 0.000000 153.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118175. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.07D+02 6.90D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.82D+02 2.68D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.35D+01 4.80D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.52D-01 7.23D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.00D-03 3.99D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.85D-06 1.53D-04. 26 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.09D-09 6.50D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.04D-12 3.25D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 5.27D-14 7.11D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 1.03D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 397 with 63 vectors. Isotropic polarizability for W= 0.000000 153.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.06D+02 7.08D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.16D+02 2.60D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.20D+01 4.40D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.68D-01 7.53D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-03 4.18D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.11D-06 1.80D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.07D-09 6.26D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.02D-11 3.46D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 6.89D-14 6.72D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 7.91D-16 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 153.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 7.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.39D+02 2.70D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.24D+01 4.40D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.83D-01 7.46D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.03D-03 4.20D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.19D-06 1.86D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.33D-09 6.51D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.11D-11 4.51D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.33D-14 3.24D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 3.47D-16 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 153.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.11D+02 7.04D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.22D+02 2.84D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.19D+01 4.62D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.71D-01 7.34D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.04D-03 4.64D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.07D-06 1.78D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.72D-09 6.75D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.18D-12 3.84D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 4.47D-14 4.89D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 5.49D-16 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.20D+02 7.30D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.61D+02 2.85D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.33D+01 4.65D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.93D-01 6.92D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.48D-03. 55 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.19D-06 1.72D-04. 27 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.42D-09 7.11D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.15D-11 5.39D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.34D-14 2.76D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.35D-16 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-14 Solved reduced A of dimension 393 with 63 vectors. Isotropic polarizability for W= 0.000000 154.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 6.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.36D+02 2.76D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.24D+01 4.72D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.82D-01 7.66D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.09D-03 4.49D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.01D-06 1.70D-04. 31 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.27D-09 7.04D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.49D-12 3.56D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.11D-14 2.35D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.19D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.41D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 153.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.11D+02 6.96D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.41D+02 2.85D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.67D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.77D-01 7.29D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.04D-03 4.57D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.93D-06 1.70D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.16D-09 6.75D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.93D-12 4.15D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.48D-14 4.17D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.35D-16 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 6.99D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.40D+02 2.82D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.72D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.81D-01 7.31D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.57D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.92D-06 1.65D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.22D-09 6.97D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.10D-12 4.34D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.44D-14 4.02D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.15D-16 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 7.01D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.39D+02 2.80D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.75D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.81D-01 7.35D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.57D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.97D-06 1.69D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.41D-09 6.93D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.04D-12 4.23D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.36D-14 3.93D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.13D-16 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 7.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.39D+02 2.80D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.77D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.81D-01 7.35D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.59D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.01D-06 1.71D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.54D-09 6.86D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.30D-12 4.20D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.30D-14 3.88D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.10D-16 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 7.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.38D+02 2.81D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.79D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.80D-01 7.33D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.62D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.06D-06 1.74D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.70D-09 6.77D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.61D-12 4.20D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.24D-14 3.82D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.05D-16 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 7.03D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.38D+02 2.82D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.83D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.80D-01 7.32D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.64D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.11D-06 1.78D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.87D-09 6.70D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.97D-12 4.18D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.14D-14 3.72D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.02D-16 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.11D+02 7.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.38D+02 2.80D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.24D+01 4.70D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.81D-01 7.35D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.55D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.92D-06 1.67D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.26D-09 6.93D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.81D-12 4.05D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.27D-14 2.48D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 2.68D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.02D-15 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 153.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 23 -1501.13456598 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 7.01D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.39D+02 2.80D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.73D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.82D-01 7.35D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.56D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.94D-06 1.67D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.32D-09 6.95D-06. 6 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 9.02D-12 4.25D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 3.38D-14 3.96D-08. 3 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 4.14D-16 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 153.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT429129.100S Wed Feb 1 23:15:01 2023 -16.1400 -5.4723 0.0013 0.0027 0.0032 12.8253 37.4435 45.1875 71.3728 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 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 33.5641 40.1195 51.4069 91.7711 114.0083 122.3839 138.4593 186.0752 205.1695 224.2643 250.4068 259.8490 281.1796 354.3208 403.1839 417.7907 427.1018 448.2642 486.6413 523.9178 600.1096 625.5870 713.8236 724.4288 780.9101 841.5518 877.5362 915.8107 990.3284 1004.6532 1013.2315 1013.9283 1048.9823 1055.0597 1066.0224 1110.5079 1163.8020 1180.8307 1280.0667 1327.9094 1369.7856 1395.6483 1471.0204 1522.0735 1532.3709 1659.4141 1676.7092 3184.8818 3193.8265 3202.0956 3215.5273 3232.2634 3526.1608 3779.0092 7.2751 4.1214 8.0468 14.6341 9.5835 10.6929 16.5602 13.8311 8.9207 6.2088 13.4736 3.2584 7.4390 23.0060 11.9378 2.9935 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0.100400 20 0.108672e+01 0.036117 0.083162 21 0.105848e+01 0.024682 0.056832 0.100000e+01 0.000000 0.000000 0.213379e+09 8.329151 19.178578 0.376025e+07 6.575217 15.139997 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.134566 0. 0. 0. 8.837E-9 5.025E-5 0.1329442 0.1472863 -1500.9872797 -1500.9863355 -1501.0455473 C01 [X(C6H7Cl2Mo1N1O3)] -0.7445054 -0.6395311 -0.5365466 3.3946209 0.0040639 -0.0696443 0.2850197 2.7208799 0.0076723 0.0465622 0.0047925 2.1712031 -0.4836477 0.2739184 0.1597971 0.3133647 -0.8095093 -0.3493799 0.1974836 -0.4081138 -0.4859366 -1.4428709 -0.370283 -0.3549825 -0.4515965 -0.615081 -0.1857849 -0.3551327 -0.1603489 -0.4403031 -0.4227174 0.3571559 -0.1292176 0.3249818 -0.8440736 0.2692702 -0.199329 0.3054582 -0.3367875 0.1200396 -0.114889 0.0184304 -0.0788313 -0.0283214 -0.1157504 -0.0535035 -0.0715869 0.1105717 -0.4084578 0.0943305 -0.0625632 -0.0176697 -0.1213661 -0.0454215 0.1524414 -0.1559413 -0.0205884 1.1457967 -0.4292715 0.0096687 -0.7316929 0.3357755 0.0283662 0.1118571 0.0111499 0.003085 -0.2488038 0.0133179 0.0159385 0.1933781 -0.2019477 -0.0700239 -0.252932 0.0700423 -0.0659805 0.1285311 -0.0596684 -0.1134163 -0.1322665 -0.0317837 -0.0678438 -0.0114535 -0.1035831 0.110624 -0.1106664 -0.0600269 0.0328742 -0.0270721 -0.1392403 0.0267543 0.0169883 0.0293964 -0.2413164 0.0154846 0.0046655 0.0887725 0.0101551 0.1149329 0.0234618 0.0993239 0.0215485 -0.0118293 0.0747649 0.0596848 -0.0504148 0.0529211 0.0759428 0.0844145 -0.0403278 0.0803847 0.0014976 0.0714845 0.0152752 0.0864489 0.0223613 0.1136988 0.0193744 0.1006302 0.0147657 0.0349572 0.0728319 0.0305513 -0.0231684 0.0411573 0.0682781 0.0881542 -0.0392135 0.0868586 -0.0249895 -0.052299 0.0867457 0.002711 0.0928349 0.0859442 0.0246402 0.002622 0.0230582 0.0898771 -0.3277775 0.2448191 -0.1823572 0.9939733 -0.6955772 -0.0634638 -0.3545557 -0.0791772 0.0689108 -0.7938285 -0.206703 0.4602382 -0.2999586 -0.4929871 0.3145251 0.4698685 0.3173324 -1.0348137 -1.3399102 0.0180394 0.0519651 -0.389316 -0.2072393 0.0541438 0.0030544 -0.0865676 -0.4147172 0.2351445 0.0534084 0.0076562 -0.0743134 0.3798712 -0.0792744 0.127897 0.0176771 0.1466529 0.3722807 -0.0151342 0.0512634 -0.1274301 0.2918033 0.0361656 -0.0222809 0.0828542 0.339883 189.3171008|-30.1395962|132.2425407|-10.2924224|-14.3722787|139.3944021 0.000047441 0.000036397 -0.000170633 -0.000098352 0.000112572 0.000014735 -0.000018790 -0.000035757 0.000090220 0.000041947 -0.000157371 0.000092957 -0.000005505 0.000040841 -0.000020590 -0.000010703 0.000037126 0.000004971 0.000001771 0.000005827 0.000012802 0.000007047 -0.000033440 -0.000016356 0.000012057 -0.000026615 -0.000040676 0.000000544 0.000004108 -0.000047510 -0.000014204 0.000065511 -0.000025027 -0.000018243 0.000061204 0.000023519 0.000015348 -0.000055627 -0.000011089 0.000020015 -0.000052311 -0.000059963 0.000005202 0.000008348 -0.000067559 -0.000004786 0.000008263 0.000037969 -0.000002951 0.000035872 0.000032545 0.000030448 -0.000035744 0.000048005 -0.000012109 0.000026999 0.000044180 0.000003823 -0.000046200 0.000057501 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=hydroxylamine-complexed.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 hydroxylamine-complexed wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "hydroxylamine-complexed.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1081.4196993204 20 20 20 1.00e+00 60 F 0.000000 2.309555 0.000000 1.667579 3.077087 0.000000 2.288456 4.106353 3.089532 0.000000 6.420665 7.636587 7.840317 5.947847 0.000000 5.280671 6.381913 6.739971 5.206040 1.392396 0.000000 4.341660 5.274724 5.922207 4.218224 2.422912 1.404656 0.000000 4.826169 5.721440 6.396409 4.102867 2.793678 2.424442 1.400519 0.000000 6.051358 7.097600 7.544750 5.010656 2.408059 2.785391 2.417658 1.395703 0.000000 6.762864 7.957767 8.208619 5.872210 1.397466 2.423292 2.807038 2.428843 1.395552 0.000000 7.238639 8.512870 8.581678 6.843484 1.093198 2.149310 3.409117 3.886834 3.403110 2.164407 0.000000 5.356423 6.417285 6.718913 5.667370 2.159990 1.093734 2.166945 3.415272 3.879124 3.414081 2.475520 0.000000 4.522698 5.189777 6.084595 3.709536 3.883968 3.411884 2.159079 1.090322 2.165318 3.418041 4.977106 4.314406 0.000000 6.646035 7.634489 8.094565 5.333798 3.401993 3.878652 3.403787 2.150948 1.093305 2.160337 4.311422 4.972377 2.483065 0.000000 7.774455 9.021802 9.175492 6.724124 2.165744 3.413477 3.899406 3.418889 2.165163 1.092371 2.499792 4.316083 4.320938 2.495938 0.000000 3.445152 4.043790 5.060384 4.021669 3.688090 2.407838 1.406759 2.460594 3.722096 4.211287 4.555220 2.622552 2.706865 4.606454 5.303452 0.000000 1.672834 3.297505 2.625733 3.274769 5.624996 4.402487 3.848322 4.753877 5.898711 6.283311 6.270960 4.191106 4.820065 6.707414 7.302609 2.950782 0.000000 2.529302 2.972349 4.193787 3.106072 4.763110 3.616381 2.358530 2.789155 4.173179 4.997641 5.719553 3.951871 2.484094 4.826451 6.065175 1.404880 2.766700 0.000000 3.208975 4.036898 4.677860 4.139470 3.931018 2.559786 2.029831 3.267031 4.419867 4.696253 4.636725 2.386722 3.607187 5.369038 5.770008 1.021048 2.258579 1.959785 0.000000 3.019580 2.666460 4.610099 3.834676 5.390093 4.234005 2.975955 3.327430 4.717416 5.599316 6.346502 4.524646 2.876561 5.303925 6.660730 1.908261 3.391917 0.969990 2.516492 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.9839932 0.2397555 0.2258090 1 -1501.13456598 0.0000 PT4932.800S Wed Feb 1 23:16:24 2023 GINC-C202-16 UVIQOSKI 2023-02-01T00:00:00.000 0 hydroxylamine-complexed wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1501.134566 S2=0. S2-1=0. S2A=0. RMSD=2.438e-09 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.7374331607 0.1984399531 0.3089669009 0 2.6247969105 -1.5738976413 -0.8765501217 0 3.1369913331 0.8846170998 0.901602729 0 0.6677307207 2.0226784894 -0.5656320088 0 -4.6331482996 -0.1544588254 1.0273635594 0 -3.3912139121 -0.7798544849 1.0997900058 0 -2.4999334213 -0.7012691712 0.0169690371 0 -2.8657278683 0.0151352806 -1.1295087127 0 -4.1100746948 0.6449926219 -1.1830710418 0 -5.0023498384 0.5638213398 -0.1131080588 0 -5.3164573858 -0.2251187435 1.8777625972 0 -3.1083626989 -1.3379175611 1.9969041419 0 -2.1699185685 0.0867781385 -1.9658807419 0 -4.381780435 1.2094817608 -2.0790867427 0 -5.974801182 1.0588651504 -0.1635429967 0 -1.2954554559 -1.4228424852 0.1037753888 0 0.9503965064 -0.3413087586 1.6828733585 0 -0.2737395872 -0.9328866502 -0.7267228319 0 -0.9188168871 -1.4413191842 1.0526387497 0 -0.0085433966 -1.6835003288 -1.2809172113 Gaussian 16 GINC-C202-16 UVIQOSKI hydroxylamine-complexed frequency and population ES64L-G16RevC.01 1-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=hydroxylamine-complexed.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=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 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 hydroxylamine-complexed frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "hydroxylamine-complexed.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 5 5 5 6 6 7 7 8 8 9 9 10 16 16 17 18 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 18 19 19 20 2.3096 1.6676 2.2885 1.6728 2.5293 1.3924 1.3975 1.0932 1.4047 1.0937 1.4005 1.4068 1.3957 1.0903 1.3956 1.0933 1.0924 1.4049 1.021 2.2586 0.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 2 3 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 18 1 1 1 16 16 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 16 16 17 18 18 18 19 3 4 17 18 4 17 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 18 19 19 19 16 20 20 17 100.1211 126.523 110.7778 75.6451 101.5437 103.6358 110.5589 80.1181 79.5069 120.5941 119.2104 120.1941 120.0481 120.1658 119.7854 119.5999 117.8407 122.4472 119.6777 119.6616 120.6553 120.9549 119.0795 119.9656 119.1225 120.3845 120.4924 114.0368 112.4861 106.7025 108.5022 119.4861 111.2651 105.4683 123.7646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 3 3 1 1 18 18 2 2 -1 -2 175.7663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5494 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 2 3 4 18 2 2 4 4 17 17 10 10 11 11 6 6 11 11 5 5 12 12 6 6 16 16 6 6 8 8 7 7 13 13 8 8 14 14 7 7 19 19 7 18 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 16 16 16 16 9 9 9 9 10 10 10 10 18 18 18 18 19 19 19 19 19 19 19 16 20 16 20 16 20 7 12 7 12 9 15 9 15 8 16 8 16 9 13 9 13 18 19 18 19 10 14 10 14 5 15 5 15 1 20 1 20 17 17 16 -69.4259 -176.0115 75.8744 0.6998 121.2333 -2.0542 -106.8416 129.8709 6.411 -116.8765 -0.4889 179.8318 179.9498 0.2705 0.1297 -179.5795 179.6867 -0.0225 0.3637 -175.8806 -179.9557 3.8 0.1153 179.2724 176.1797 -4.6632 -157.5662 -35.8847 26.3037 147.9852 -0.479 179.4296 -179.6276 0.281 0.357 -179.9342 -179.5509 0.158 110.327 -123.6021 -14.4962 111.5747 -110.0577 15.7073 -11.7266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00155 0.00442 0.00508 0.00765 0.01189 0.01686 0.01747 0.01782 0.01866 0.02124 0.02292 0.02358 0.02576 0.02814 0.02968 0.03043 0.03723 0.04808 0.05859 0.07134 0.08766 0.10667 0.10977 0.11085 0.11404 0.11999 0.12254 0.12668 0.13657 0.16182 0.17114 0.18061 0.18882 0.19272 0.20793 0.21635 0.30102 0.34369 0.35501 0.36048 0.36063 0.36330 0.36544 0.36849 0.40317 0.42538 0.43890 0.47059 0.48178 0.48720 0.50829 0.51248 0.52373 0.59501 Angle between quadratic step and forces= 71.29 degrees. 1 2 3 0.00274211 0.00000649 0.00000000 0.00000549 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.36443 3.15127 4.32456 3.16120 4.77969 2.63125 2.64083 2.06585 2.65441 2.06686 2.64660 2.65839 2.63750 2.06041 2.63721 2.06605 2.06428 2.65484 1.92950 4.26809 1.83302 1.74744 2.20824 1.93344 1.32026 1.77227 1.80879 1.92962 1.39832 1.38766 2.10476 2.08061 2.09778 2.09523 2.09729 2.09065 2.08741 2.05671 2.13711 2.08877 2.08849 2.10583 2.11106 2.07833 2.09379 2.07908 2.10111 2.10299 1.99032 1.96325 1.86231 1.89372 2.08543 1.94194 1.84077 2.16010 3.06770 3.16863 -1.21171 -3.07198 1.32426 0.01221 2.11592 -0.03585 -1.86474 2.26667 0.11189 -2.03988 -0.00853 3.13866 3.14072 0.00472 0.00226 -3.13425 3.13612 -0.00039 0.00635 -3.06970 -3.14082 0.06632 0.00201 3.12889 3.07492 -0.08139 -2.75005 -0.62631 0.45909 2.58283 -0.00836 3.13164 -3.13509 0.00490 0.00623 -3.14044 -3.13375 0.00276 1.92557 -2.15726 -0.25301 1.94735 -1.92087 0.27414 -0.20467 -0.00013 -0.00000 -0.00017 0.00000 -0.00002 0.00004 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00009 -0.00005 0.00009 -0.00011 0.00007 -0.00009 -0.00010 0.00003 -0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00023 -0.00023 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00027 0.00022 0.00000 0.00000 0.00001 -0.00007 0.00008 0.00001 -0.00002 -0.00012 0.00010 0.00001 0.00001 -0.00005 0.00018 0.00012 0.00015 0.00009 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00009 0.00007 0.00011 0.00008 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00015 0.00013 0.00004 0.00002 0.00010 -0.00009 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00050 -0.00004 -0.00020 0.00006 0.00057 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00014 0.00001 -0.00355 0.00001 0.00029 -0.00166 0.00085 -0.00010 0.00039 -0.00040 0.00059 0.00057 -0.00111 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00011 0.00030 -0.00001 0.00138 -0.00001 -0.00039 0.00009 0.00067 0.00020 -0.00167 -0.00239 -0.00285 -0.00332 -0.00330 0.00436 0.00460 0.00224 0.00248 0.00300 0.00324 0.00005 0.00013 -0.00005 0.00004 -0.00008 -0.00007 0.00002 0.00002 0.00000 0.00014 -0.00008 0.00006 -0.00003 0.00001 -0.00017 -0.00013 -0.00059 -0.00028 -0.00044 -0.00013 -0.00000 0.00003 -0.00004 -0.00001 0.00005 0.00005 0.00002 0.00002 0.00177 0.00131 0.00131 0.00085 -0.00478 -0.00444 0.00727 -0.00050 -0.00004 -0.00020 0.00006 0.00057 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00014 0.00001 -0.00355 0.00001 0.00029 -0.00166 0.00085 -0.00010 0.00039 -0.00040 0.00059 0.00058 -0.00111 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00011 0.00031 -0.00001 0.00138 -0.00001 -0.00039 0.00009 0.00067 0.00020 -0.00167 -0.00239 -0.00285 -0.00333 -0.00331 0.00435 0.00460 0.00224 0.00248 0.00299 0.00324 0.00005 0.00013 -0.00005 0.00004 -0.00008 -0.00007 0.00002 0.00002 0.00000 0.00014 -0.00008 0.00006 -0.00003 0.00001 -0.00017 -0.00013 -0.00059 -0.00028 -0.00044 -0.00013 -0.00000 0.00003 -0.00004 -0.00001 0.00005 0.00005 0.00002 0.00002 0.00177 0.00131 0.00131 0.00085 -0.00478 -0.00444 0.00727 4.36392 3.15123 4.32436 3.16125 4.78026 2.63124 2.64084 2.06585 2.65443 2.06686 2.64661 2.65832 2.63750 2.06041 2.63721 2.06605 2.06428 2.65470 1.92951 4.26455 1.83302 1.74774 2.20659 1.93429 1.32016 1.77266 1.80839 1.93020 1.39890 1.38655 2.10478 2.08061 2.09777 2.09524 2.09730 2.09064 2.08739 2.05673 2.13709 2.08878 2.08849 2.10582 2.11106 2.07832 2.09380 2.07907 2.10112 2.10299 1.99043 1.96356 1.86230 1.89510 2.08542 1.94155 1.84086 2.16077 3.06790 3.16696 -1.21410 -3.07483 1.32093 0.00891 2.12027 -0.03125 -1.86250 2.26916 0.11489 -2.03664 -0.00848 3.13879 3.14067 0.00476 0.00219 -3.13432 3.13614 -0.00037 0.00635 -3.06955 -3.14090 0.06638 0.00199 3.12891 3.07475 -0.08152 -2.75063 -0.62658 0.45865 2.58270 -0.00836 3.13167 -3.13514 0.00489 0.00628 -3.14039 -3.13373 0.00277 1.92734 -2.15596 -0.25170 1.94819 -1.92565 0.26970 -0.19740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000075 0.015033 0.002742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.867045e-06 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1081.4196993204 20 20 20 1.00e+00 60 F 0.000000 2.309555 0.000000 1.667579 3.077087 0.000000 2.288456 4.106353 3.089532 0.000000 6.420665 7.636587 7.840317 5.947847 0.000000 5.280671 6.381913 6.739971 5.206040 1.392396 0.000000 4.341660 5.274724 5.922207 4.218224 2.422912 1.404656 0.000000 4.826169 5.721440 6.396409 4.102867 2.793678 2.424442 1.400519 0.000000 6.051358 7.097600 7.544750 5.010656 2.408059 2.785391 2.417658 1.395703 0.000000 6.762864 7.957767 8.208619 5.872210 1.397466 2.423292 2.807038 2.428843 1.395552 0.000000 7.238639 8.512870 8.581678 6.843484 1.093198 2.149310 3.409117 3.886834 3.403110 2.164407 0.000000 5.356423 6.417285 6.718913 5.667370 2.159990 1.093734 2.166945 3.415272 3.879124 3.414081 2.475520 0.000000 4.522698 5.189777 6.084595 3.709536 3.883968 3.411884 2.159079 1.090322 2.165318 3.418041 4.977106 4.314406 0.000000 6.646035 7.634489 8.094565 5.333798 3.401993 3.878652 3.403787 2.150948 1.093305 2.160337 4.311422 4.972377 2.483065 0.000000 7.774455 9.021802 9.175492 6.724124 2.165744 3.413477 3.899406 3.418889 2.165163 1.092371 2.499792 4.316083 4.320938 2.495938 0.000000 3.445152 4.043790 5.060384 4.021669 3.688090 2.407838 1.406759 2.460594 3.722096 4.211287 4.555220 2.622552 2.706865 4.606454 5.303452 0.000000 1.672834 3.297505 2.625733 3.274769 5.624996 4.402487 3.848322 4.753877 5.898711 6.283311 6.270960 4.191106 4.820065 6.707414 7.302609 2.950782 0.000000 2.529302 2.972349 4.193787 3.106072 4.763110 3.616381 2.358530 2.789155 4.173179 4.997641 5.719553 3.951871 2.484094 4.826451 6.065175 1.404880 2.766700 0.000000 3.208975 4.036898 4.677860 4.139470 3.931018 2.559786 2.029831 3.267031 4.419867 4.696253 4.636725 2.386722 3.607187 5.369038 5.770008 1.021048 2.258579 1.959785 0.000000 3.019580 2.666460 4.610099 3.834676 5.390093 4.234005 2.975955 3.327430 4.717416 5.599316 6.346502 4.524646 2.876561 5.303925 6.660730 1.908261 3.391917 0.969990 2.516492 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.9839932 0.2397555 0.2258090 1 -1501.13456598 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=934118182. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 4.12D+02 7.01D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 3.39D+02 2.80D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.25D+01 4.73D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.82D-01 7.35D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D-03 4.56D-03. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.94D-06 1.67D-04. 29 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.32D-09 6.95D-06. 7 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.93D-12 4.15D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.81D-14 2.52D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.59D-09 XBig12= 6.32D-17 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 153.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5965.500S Wed Feb 1 23:18:06 2023 -16.1400 -5.4722 0.0012 0.0016 0.0025 12.8253 37.4435 45.1875 71.3729 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 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 33.5641 40.1196 51.4069 91.7710 114.0082 122.3839 138.4593 186.0752 205.1695 224.2644 250.4067 259.8490 281.1795 354.3209 403.1839 417.7907 427.1018 448.2642 486.6413 523.9178 600.1096 625.5870 713.8236 724.4288 780.9101 841.5518 877.5362 915.8106 990.3284 1004.6532 1013.2315 1013.9283 1048.9823 1055.0597 1066.0223 1110.5079 1163.8020 1180.8307 1280.0666 1327.9093 1369.7855 1395.6483 1471.0204 1522.0734 1532.3709 1659.4140 1676.7091 3184.8818 3193.8265 3202.0956 3215.5273 3232.2634 3526.1608 3779.0093 7.2751 4.1214 8.0468 14.6341 9.5835 10.6929 16.5602 13.8311 8.9207 6.2088 13.4737 3.2584 7.4390 23.0060 11.9378 2.9935 23.3369 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-0.4292716 0.0096687 -0.731693 0.3357755 0.0283661 0.1118571 0.0111498 0.0030852 -0.2488041 0.013318 0.0159385 0.1933782 -0.2019479 -0.0700239 -0.2529322 0.0700424 -0.0659806 0.1285314 -0.0596684 -0.1134163 -0.1322666 -0.0317836 -0.0678437 -0.0114536 -0.1035831 0.1106241 -0.1106665 -0.0600269 0.0328742 -0.0270721 -0.1392404 0.0267544 0.0169884 0.0293964 -0.2413167 0.0154846 0.0046655 0.0887725 0.0101551 0.1149329 0.0234618 0.0993238 0.0215485 -0.0118293 0.0747649 0.0596848 -0.0504148 0.0529211 0.0759429 0.0844145 -0.0403278 0.0803846 0.0014976 0.0714845 0.0152752 0.0864489 0.0223613 0.1136988 0.0193744 0.1006302 0.0147657 0.0349572 0.0728319 0.0305513 -0.0231684 0.0411573 0.068278 0.0881542 -0.0392135 0.0868586 -0.0249895 -0.052299 0.0867458 0.002711 0.0928349 0.0859441 0.0246402 0.002622 0.0230582 0.0898771 -0.3277776 0.2448192 -0.1823572 0.9939735 -0.6955772 -0.0634638 -0.3545557 -0.0791772 0.0689108 -0.7938288 -0.2067029 0.4602382 -0.2999586 -0.4929874 0.314525 0.4698686 0.3173324 -1.0348141 -1.33991 0.0180394 0.0519651 -0.389316 -0.2072393 0.0541438 0.0030545 -0.0865676 -0.4147172 0.2351444 0.0534084 0.0076563 -0.0743134 0.3798712 -0.0792744 0.1278969 0.0176771 0.1466529 0.3722807 -0.0151342 0.0512634 -0.1274301 0.2918033 0.0361657 -0.0222809 0.0828542 0.339883 189.3170945|-30.1395936|132.2425377|-10.2924216|-14.3722755|139.3944011 0.000047612 0.000036459 -0.000170636 -0.000098349 0.000112573 0.000014735 -0.000018910 -0.000035815 0.000090171 0.000041939 -0.000157347 0.000092946 -0.000005520 0.000040844 -0.000020580 -0.000010700 0.000037135 0.000004947 0.000001802 0.000005807 0.000012799 0.000007039 -0.000033444 -0.000016337 0.000012056 -0.000026612 -0.000040681 0.000000541 0.000004109 -0.000047510 -0.000014200 0.000065511 -0.000025031 -0.000018239 0.000061195 0.000023534 0.000015354 -0.000055626 -0.000011098 0.000020016 -0.000052312 -0.000059962 0.000005203 0.000008348 -0.000067559 -0.000004820 0.000008282 0.000037964 -0.000002988 0.000035845 0.000032612 0.000030441 -0.000035745 0.000048004 -0.000012102 0.000027000 0.000044188 0.000003826 -0.000046206 0.000057496 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=hydroxylamine-complexed.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 hydroxylamine-complexed NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "hydroxylamine-complexed.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1081.4196993204 20 20 20 1.00e+00 60 F 0.000000 2.309555 0.000000 1.667579 3.077087 0.000000 2.288456 4.106353 3.089532 0.000000 6.420665 7.636587 7.840317 5.947847 0.000000 5.280671 6.381913 6.739971 5.206040 1.392396 0.000000 4.341660 5.274724 5.922207 4.218224 2.422912 1.404656 0.000000 4.826169 5.721440 6.396409 4.102867 2.793678 2.424442 1.400519 0.000000 6.051358 7.097600 7.544750 5.010656 2.408059 2.785391 2.417658 1.395703 0.000000 6.762864 7.957767 8.208619 5.872210 1.397466 2.423292 2.807038 2.428843 1.395552 0.000000 7.238639 8.512870 8.581678 6.843484 1.093198 2.149310 3.409117 3.886834 3.403110 2.164407 0.000000 5.356423 6.417285 6.718913 5.667370 2.159990 1.093734 2.166945 3.415272 3.879124 3.414081 2.475520 0.000000 4.522698 5.189777 6.084595 3.709536 3.883968 3.411884 2.159079 1.090322 2.165318 3.418041 4.977106 4.314406 0.000000 6.646035 7.634489 8.094565 5.333798 3.401993 3.878652 3.403787 2.150948 1.093305 2.160337 4.311422 4.972377 2.483065 0.000000 7.774455 9.021802 9.175492 6.724124 2.165744 3.413477 3.899406 3.418889 2.165163 1.092371 2.499792 4.316083 4.320938 2.495938 0.000000 3.445152 4.043790 5.060384 4.021669 3.688090 2.407838 1.406759 2.460594 3.722096 4.211287 4.555220 2.622552 2.706865 4.606454 5.303452 0.000000 1.672834 3.297505 2.625733 3.274769 5.624996 4.402487 3.848322 4.753877 5.898711 6.283311 6.270960 4.191106 4.820065 6.707414 7.302609 2.950782 0.000000 2.529302 2.972349 4.193787 3.106072 4.763110 3.616381 2.358530 2.789155 4.173179 4.997641 5.719553 3.951871 2.484094 4.826451 6.065175 1.404880 2.766700 0.000000 3.208975 4.036898 4.677860 4.139470 3.931018 2.559786 2.029831 3.267031 4.419867 4.696253 4.636725 2.386722 3.607187 5.369038 5.770008 1.021048 2.258579 1.959785 0.000000 3.019580 2.666460 4.610099 3.834676 5.390093 4.234005 2.975955 3.327430 4.717416 5.599316 6.346502 4.524646 2.876561 5.303925 6.660730 1.908261 3.391917 0.969990 2.516492 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.9839932 0.2397555 0.2258090 1 -1501.13456598 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Mo Cl O Cl C C C C C C H H H H H N O O H H 95 35 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 17 1 1 -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 -0.00007 0.00006 -0.00005 0.00004 -0.00004 0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 PT580.500S Wed Feb 1 23:18:23 2023 -101.50335 -101.50095 -19.21511 -19.18815 -19.18795 -14.39496 -10.22552 -10.18521 -10.18441 -10.18433 -10.18118 -10.17681 -9.48004 -9.47772 -7.24204 -7.23977 -7.23768 -7.23680 -7.23539 -7.23434 -2.71957 -1.73260 -1.72388 -1.70874 -1.11968 -0.94689 -0.94183 -0.89794 -0.83763 -0.82993 -0.82386 -0.75004 -0.73022 -0.62441 -0.61511 -0.56340 -0.55165 -0.52710 -0.48939 -0.47030 -0.46052 -0.45039 -0.44969 -0.44586 -0.44116 -0.43682 -0.42812 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1.33648 1.37045 1.42063 1.44443 1.50590 1.51552 1.54430 1.57615 1.61400 1.63288 1.65102 1.66870 1.67257 1.67819 1.72713 1.73374 1.74180 1.74786 1.75305 1.77023 1.78246 1.80297 1.81346 1.84109 1.86981 1.91189 1.93859 1.96832 1.97548 2.01263 2.08188 2.09995 2.13213 2.13784 2.16009 2.16971 2.18306 2.22074 2.27302 2.29674 2.31611 2.33012 2.35093 2.38341 2.45272 2.56311 2.57007 2.58511 2.59419 2.61236 2.61441 2.61925 2.63432 2.71389 2.71912 2.73746 2.76639 2.79658 2.80153 2.82005 2.84517 2.86705 2.87936 2.88903 2.91131 3.01326 3.06208 3.07746 3.13352 3.16636 3.20171 3.28859 3.47804 3.63555 3.73240 39.52572 1-A. -0.4354 0.848 0.3022 0.8817 0.334 0.3332 -0.1816 -0.4115 0.8931 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 1 Mo 95 0.9733 0.1134 0.1995 -0.0019 0.8732 -0.4873 -0.2295 0.4739 0.8501 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 Cl 35 0.6291 0.0484 0.7758 0.6005 0.6035 -0.5245 -0.4936 0.7959 0.3506 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 3 O 17 0.7382 0.6269 0.2491 -0.6085 0.4594 0.6471 0.2912 -0.6292 0.7206 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 Cl 35 0.3982 0.806 0.4379 -0.6305 -0.1063 0.7689 0.6663 -0.5823 0.4659 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 C 13 0.8773 -0.1947 -0.4388 0.2712 -0.5532 0.7877 0.3961 0.81 0.4325 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 C 13 0.3895 0.8085 0.4412 0.859 -0.1461 -0.4907 0.3322 -0.5701 0.7514 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.8505 -0.5066 0.1414 -0.3381 -0.3208 0.8847 0.4028 0.8003 0.4442 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 C 13 0.3989 0.8024 0.4438 0.1714 -0.5407 0.8236 0.9008 -0.2525 -0.3532 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 C 13 -0.4122 -0.2723 0.8695 0.8195 -0.5279 0.2231 0.3982 0.8045 0.4408 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 C 13 -0.6065 -0.1245 0.7853 0.399 0.8067 0.436 0.6878 -0.5777 0.4395 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.8792 -0.2023 -0.4314 0.3978 0.8101 0.4307 0.2623 -0.5503 0.7927 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 0.6707 -0.5835 0.4578 0.4098 0.8061 0.427 -0.6182 -0.0988 0.7798 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.2634 -0.563 0.7834 0.3986 0.803 0.4431 0.8785 -0.1955 -0.4359 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 -0.18 -0.4031 0.8973 0.4 0.8034 0.4411 0.8987 -0.4383 -0.0166 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 -0.007 0.7877 0.616 0.1556 -0.6077 0.7788 0.9878 0.1013 -0.1183 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 N 14 0.024 -0.2207 0.975 0.9307 0.361 0.0588 -0.365 0.9061 0.2141 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 17 O 17 0.7441 0.6327 -0.2142 0.6574 -0.6367 0.403 -0.1186 0.4408 0.8897 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 18 O 17 0.3971 -0.2353 0.8871 0.0149 0.9681 0.2502 0.9176 0.0862 -0.388 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 -1.8979 -1.5512 -1.4406 2.8431 -109.0163 -106.1199 -101.1183 -3.1073 -5.1416 -2.1094 -3.5982 -0.7017 4.2999 -3.1073 -5.1416 -2.1094 44.8708 1.2462 1.7872 35.4603 17.8307 9.0620 19.1353 -3.4673 1.7839 8.7324 -4518.8660 -830.6816 -551.1690 -114.8596 -71.5212 -3.3282 9.7936 7.5666 3.6840 -941.2786 -832.0374 -213.3681 -58.7244 7.7065 5.2391 (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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-16 UVIQOSKI 2023-02-01T00:00:00.000 0 hydroxylamine-complexed NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.134566 S2=0. S2-1=0. S2A=0. RMSD=8.382e-09 Dipole=-0.7445159,-0.6395336,-0.5365462 Quadrupole=-2.6170435,-0.6683836,3.2854271,-2.5163116,-3.7545576,-1.32678 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.7374331607 0.1984399531 0.3089669009 0 2.6247969105 -1.5738976413 -0.8765501217 0 3.1369913331 0.8846170998 0.901602729 0 0.6677307207 2.0226784894 -0.5656320088 0 -4.6331482996 -0.1544588254 1.0273635594 0 -3.3912139121 -0.7798544849 1.0997900058 0 -2.4999334213 -0.7012691712 0.0169690371 0 -2.8657278683 0.0151352806 -1.1295087127 0 -4.1100746948 0.6449926219 -1.1830710418 0 -5.0023498384 0.5638213398 -0.1131080588 0 -5.3164573858 -0.2251187435 1.8777625972 0 -3.1083626989 -1.3379175611 1.9969041419 0 -2.1699185685 0.0867781385 -1.9658807419 0 -4.381780435 1.2094817608 -2.0790867427 0 -5.974801182 1.0588651504 -0.1635429967 0 -1.2954554559 -1.4228424852 0.1037753888 0 0.9503965064 -0.3413087586 1.6828733585 0 -0.2737395872 -0.9328866502 -0.7267228319 0 -0.9188168871 -1.4413191842 1.0526387497 0 -0.0085433966 -1.6835003288 -1.2809172113 Gaussian 16 1-Feb-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=hydroxylamine-complexed.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 hydroxylamine-complexed wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "hydroxylamine-complexed.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1081.4196993204 20 20 20 1.00e+00 60 F 0.000000 2.309555 0.000000 1.667579 3.077087 0.000000 2.288456 4.106353 3.089532 0.000000 6.420665 7.636587 7.840317 5.947847 0.000000 5.280671 6.381913 6.739971 5.206040 1.392396 0.000000 4.341660 5.274724 5.922207 4.218224 2.422912 1.404656 0.000000 4.826169 5.721440 6.396409 4.102867 2.793678 2.424442 1.400519 0.000000 6.051358 7.097600 7.544750 5.010656 2.408059 2.785391 2.417658 1.395703 0.000000 6.762864 7.957767 8.208619 5.872210 1.397466 2.423292 2.807038 2.428843 1.395552 0.000000 7.238639 8.512870 8.581678 6.843484 1.093198 2.149310 3.409117 3.886834 3.403110 2.164407 0.000000 5.356423 6.417285 6.718913 5.667370 2.159990 1.093734 2.166945 3.415272 3.879124 3.414081 2.475520 0.000000 4.522698 5.189777 6.084595 3.709536 3.883968 3.411884 2.159079 1.090322 2.165318 3.418041 4.977106 4.314406 0.000000 6.646035 7.634489 8.094565 5.333798 3.401993 3.878652 3.403787 2.150948 1.093305 2.160337 4.311422 4.972377 2.483065 0.000000 7.774455 9.021802 9.175492 6.724124 2.165744 3.413477 3.899406 3.418889 2.165163 1.092371 2.499792 4.316083 4.320938 2.495938 0.000000 3.445152 4.043790 5.060384 4.021669 3.688090 2.407838 1.406759 2.460594 3.722096 4.211287 4.555220 2.622552 2.706865 4.606454 5.303452 0.000000 1.672834 3.297505 2.625733 3.274769 5.624996 4.402487 3.848322 4.753877 5.898711 6.283311 6.270960 4.191106 4.820065 6.707414 7.302609 2.950782 0.000000 2.529302 2.972349 4.193787 3.106072 4.763110 3.616381 2.358530 2.789155 4.173179 4.997641 5.719553 3.951871 2.484094 4.826451 6.065175 1.404880 2.766700 0.000000 3.208975 4.036898 4.677860 4.139470 3.931018 2.559786 2.029831 3.267031 4.419867 4.696253 4.636725 2.386722 3.607187 5.369038 5.770008 1.021048 2.258579 1.959785 0.000000 3.019580 2.666460 4.610099 3.834676 5.390093 4.234005 2.975955 3.327430 4.717416 5.599316 6.346502 4.524646 2.876561 5.303925 6.660730 1.908261 3.391917 0.969990 2.516492 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16,18;2;4;1;3;17/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHNO1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.9839932 0.2397555 0.2258090 3 -1501.13456598 -0.0000 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 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-2.719573 -1.732602 -1.723879 -1.708743 -1.119685 -0.946887 -0.941833 -0.897936 -0.837634 -0.829934 -0.823859 -0.750038 -0.730220 -0.624412 -0.615106 -0.563399 -0.551649 -0.527103 -0.489391 -0.470302 -0.460516 -0.450393 -0.449694 -0.445858 -0.441161 -0.436823 -0.428118 -0.406681 -0.389847 -0.381060 -0.371380 -0.364915 -0.355294 -0.350948 -0.348958 -0.342426 -0.340523 -0.334849 -0.321393 -0.266348 -0.230135 -0.127564 -0.120214 -0.106861 -0.053593 -0.017972 -0.011439 0.001824 0.018333 0.055061 0.064072 0.070094 0.079988 0.098539 0.106997 0.120301 0.128991 0.147723 0.148680 0.165531 0.171355 0.181435 0.244233 0.270014 0.276730 0.286046 0.288002 0.294752 0.321366 0.325044 0.334339 0.345697 0.360700 0.374348 0.394654 0.411001 0.415160 0.420583 0.441236 0.443648 0.481663 0.491683 0.499617 0.531500 0.536780 0.557087 0.558614 0.584253 0.606048 0.617118 0.633948 0.644686 0.654068 0.659981 0.668356 0.687100 0.690172 0.693548 0.711819 0.717942 0.725116 0.731591 0.739134 0.744179 0.747416 0.756004 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3.288591 3.478045 3.635548 3.732403 39.525718 136.956720 136.956144 28.753298 28.756305 28.753484 21.764742 15.744242 15.752042 15.739866 15.749053 15.743811 15.745830 21.655593 21.654840 20.542059 20.541741 20.553430 20.553658 20.553267 20.554030 1.435340 1.927435 1.942569 1.959004 2.697751 3.338359 3.377872 2.086663 1.980310 3.006914 3.207537 1.720451 1.880305 1.511818 1.718861 1.800358 1.351085 1.803335 1.476065 2.022334 2.042536 1.747414 1.997452 1.530574 1.960309 2.153150 1.218714 1.905424 1.569153 2.227899 1.830358 1.856365 2.104656 1.634712 2.389567 2.337112 2.368030 2.285076 1.680048 1.120008 1.523436 2.481240 2.640135 2.691704 2.697190 1.331085 1.702835 1.988022 1.359165 1.051655 0.717611 0.767826 0.796461 1.862791 0.997404 1.220901 0.914834 1.595569 1.191073 1.092150 1.151315 1.594619 1.855282 1.530656 1.479419 1.525662 1.425848 1.696486 1.514313 1.604667 1.480141 1.846796 1.882150 1.600249 1.858330 1.567912 1.499878 1.553879 1.778926 1.981635 1.823946 1.782268 1.641647 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-0.0 -0.0 0.0 6 C 13 0.3895 0.8085 0.4411 0.8602 -0.1481 -0.488 0.3293 -0.5695 0.7531 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.7564 -0.5644 0.3305 -0.5153 -0.2032 0.8325 0.4028 0.8001 0.4446 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 C 13 0.3992 0.8023 0.4438 0.2253 -0.555 0.8007 0.8887 -0.2196 -0.4024 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 C 13 -0.3262 -0.3251 0.8876 0.8572 -0.4975 0.1328 0.3984 0.8042 0.441 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 10 C 13 -0.6081 -0.1231 0.7843 0.399 0.8067 0.4359 0.6864 -0.578 0.4414 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.8782 -0.1999 -0.4345 0.3973 0.8108 0.4299 0.2664 -0.5502 0.7914 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 0.672 -0.5833 0.4563 0.4079 0.8058 0.4293 -0.6181 -0.1024 0.7794 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 13 H 1 0.2616 -0.5626 0.7843 0.3987 0.803 0.443 0.879 -0.1968 -0.4344 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 -0.1927 -0.397 0.8974 0.4 0.8033 0.4413 0.8961 -0.4439 -0.004 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 H 1 -0.022 0.7831 0.6215 0.3283 -0.5815 0.7443 0.9443 0.2204 -0.2443 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 16 N 14 0.0851 -0.177 0.9805 0.9159 0.4014 -0.0071 -0.3924 0.8986 0.1963 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 17 O 17 0.7246 0.6465 -0.2388 -0.6744 0.7365 -0.0524 0.142 0.199 0.9697 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 18 O 17 0.4012 -0.2401 0.884 -0.0128 0.9635 0.2675 0.9159 0.1187 -0.3834 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 -1.8978 -1.5512 -1.4406 2.8431 -109.0162 -106.1199 -101.1183 -3.1073 -5.1416 -2.1094 -3.5981 -0.7017 4.2998 -3.1073 -5.1416 -2.1094 44.8712 1.2462 1.7872 35.4603 17.8308 9.0621 19.1353 -3.4673 1.7839 8.7325 -4518.8647 -830.6816 -551.1690 -114.8592 -71.5209 -3.3282 9.7937 7.5667 3.6840 -941.2785 -832.0373 -213.3681 -58.7243 7.7065 5.2391 (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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C202-16 UVIQOSKI 2023-02-01T00:00:00.000 0 hydroxylamine-complexed wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.134566 S2=0. S2-1=0. S2A=0. RMSD=1.988e-09 Dipole=-0.744506,-0.6395308,-0.5365458 Quadrupole=-2.6169871,-0.6684083,3.2853955,-2.5162883,-3.7545393,-1.326767 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.7374331607 0.1984399531 0.3089669009 0 2.6247969105 -1.5738976413 -0.8765501217 0 3.1369913331 0.8846170998 0.901602729 0 0.6677307207 2.0226784894 -0.5656320088 0 -4.6331482996 -0.1544588254 1.0273635594 0 -3.3912139121 -0.7798544849 1.0997900058 0 -2.4999334213 -0.7012691712 0.0169690371 0 -2.8657278683 0.0151352806 -1.1295087127 0 -4.1100746948 0.6449926219 -1.1830710418 0 -5.0023498384 0.5638213398 -0.1131080588 0 -5.3164573858 -0.2251187435 1.8777625972 0 -3.1083626989 -1.3379175611 1.9969041419 0 -2.1699185685 0.0867781385 -1.9658807419 0 -4.381780435 1.2094817608 -2.0790867427 0 -5.974801182 1.0588651504 -0.1635429967 0 -1.2954554559 -1.4228424852 0.1037753888 0 0.9503965064 -0.3413087586 1.6828733585 0 -0.2737395872 -0.9328866502 -0.7267228319 0 -0.9188168871 -1.4413191842 1.0526387497 0 -0.0085433966 -1.6835003288 -1.2809172113