Gaussian 16 GINC-C211-14 UVIQOSKI newer-ts-to-hydroxylamine-s optimization ES64L-G16RevC.01 6-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,TS,NOEIGEN) SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 1 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/1916999/uviqoski.q00nqHuqVk/Gau-3483485.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/1916999/uviqoski.q00nqHuqVk/" Mem=211Gb NProcShared=64 Chk=newer-ts-to-hydroxylamine-s.chk #UB3PW91/Def2SVP OPT=(calcAll,TS,NOEIGEN) SCF=tight gfinput Integral(S 1/5=1,10=4,11=1,18=20,26=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//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 1/5=1,10=4,11=1,18=20,26=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 4/5=5,16=3,69=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 1/5=1,10=4,11=1,18=20,26=6/3(-8) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 newer-ts-to-hydroxylamine-s optimization Add virtual bond connecting atoms O18 and N16 Dist= 3.85D+00. Add virtual bond connecting atoms O18 and H19 Dist= 4.12D+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 18 18 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 18 19 19 20 2.41 1.672 2.3643 1.679 2.1666 1.3813 1.4059 1.0918 1.4269 1.093 1.4257 1.346 1.3838 1.0914 1.4026 1.0917 1.0932 2.0356 1.0266 2.1811 0.976 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 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 1 1 1 16 19 1 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 18 18 18 18 18 3 4 17 18 4 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 18 19 16 19 20 20 20 97.2171 155.4066 94.8117 77.5031 98.9159 106.0203 114.2318 98.4116 78.9893 139.6148 119.6276 120.3716 120.0003 119.7647 121.0873 119.1467 119.7997 122.0021 118.0947 119.6501 118.2807 122.0692 119.7374 120.2332 120.0283 121.407 119.2199 119.3731 112.0914 112.892 78.3693 87.3108 105.4556 98.2387 121.6311 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 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 2 2 2 3 3 3 4 4 4 17 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 1 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 18 18 18 18 18 18 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 16 19 20 16 19 20 16 19 20 16 19 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 92.3485 119.027 -3.096 -175.2814 -148.6029 89.2741 -80.3725 -53.694 -175.817 9.6999 36.3784 -85.7446 -1.1244 179.3043 179.1352 -0.436 0.3161 -179.7137 -179.9425 0.0277 1.4399 -174.7877 -178.9805 4.7919 -0.9327 178.9829 175.441 -4.6434 -86.9749 5.7743 96.7359 -170.5149 0.1256 -179.4944 -179.7867 0.5933 0.1932 -179.7769 179.814 -0.1561 -141.0844 -36.8959 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 1101.0696712291 20 1.00e+00 60 F Berny optimization. saddle point Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00938 0.00164 0.00580 0.01206 0.01336 0.01352 0.01533 0.02027 0.02163 0.02186 0.02328 0.02395 0.02579 0.02712 0.03040 0.03090 0.05253 0.05429 0.07105 0.07167 0.10302 0.10611 0.10852 0.11113 0.12060 0.12153 0.12367 0.12803 0.13598 0.15110 0.17513 0.18742 0.19417 0.19708 0.23708 0.23942 0.27021 0.31906 0.32545 0.33502 0.36355 0.36382 0.36631 0.36638 0.36813 0.41361 0.42174 0.46779 0.48415 0.50712 0.51068 0.54365 0.58280 0.65918 2.181457272e-12 0.00000000e+00 Linear search 1 2 0.00018511 0.00000003 0.00000002 0.00000000 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 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 4.86358 3.16453 4.38906 3.19390 3.76541 2.58070 2.69509 2.06328 2.74025 2.06545 2.74939 2.46425 2.63458 2.06352 2.62382 2.06194 2.06655 4.43677 1.93768 4.48009 1.83575 1.59948 2.82119 1.49385 1.31911 1.78821 1.86776 2.01164 1.76545 1.53029 2.33419 2.09330 2.10725 2.08263 2.08934 2.12228 2.07143 2.07479 2.17366 2.03465 2.08983 2.04577 2.13715 2.08197 2.09744 2.10377 2.13421 2.06796 2.08101 1.89431 1.97763 1.44435 1.79913 1.94237 1.74297 1.84096 1.47715 1.73572 -0.22988 2.95926 -3.06536 1.25223 -1.53175 -1.27319 3.04440 0.27025 0.52882 -1.43678 -0.01754 3.14157 3.12067 -0.00340 -0.02085 3.11785 3.12408 -0.02041 0.06979 -3.08551 -3.08881 0.03907 -0.08623 -3.07694 3.06799 0.07728 -1.48192 0.00827 1.64625 3.13644 0.04959 -3.09448 3.03211 -0.11196 0.00415 -3.13453 -3.13496 0.00955 -1.83163 0.09609 -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 0.00000 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 -0.00013 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00006 0.00002 -0.00002 0.00003 0.00017 -0.00002 -0.00006 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00021 0.00026 -0.00001 -0.00002 -0.00012 -0.00005 -0.00012 -0.00011 -0.00011 -0.00018 -0.00018 -0.00015 -0.00022 -0.00022 -0.00027 -0.00033 -0.00033 -0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00005 0.00010 0.00002 0.00006 -0.00003 -0.00011 -0.00008 -0.00016 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00009 0.00008 0.00002 -0.00001 0.00003 0.00000 0.00022 0.00024 -0.00013 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00006 0.00002 -0.00002 0.00003 0.00017 -0.00002 -0.00006 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00021 0.00026 -0.00001 -0.00002 -0.00012 -0.00005 -0.00012 -0.00011 -0.00011 -0.00018 -0.00018 -0.00015 -0.00022 -0.00022 -0.00027 -0.00033 -0.00033 -0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00005 0.00010 0.00002 0.00006 -0.00003 -0.00011 -0.00008 -0.00016 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00009 0.00008 0.00002 -0.00001 0.00003 0.00000 0.00022 0.00024 4.86345 3.16454 4.38908 3.19389 3.76542 2.58071 2.69508 2.06328 2.74025 2.06545 2.74938 2.46426 2.63456 2.06352 2.62384 2.06194 2.06655 4.43681 1.93769 4.48010 1.83574 1.59946 2.82120 1.49391 1.31914 1.78819 1.86779 2.01181 1.76543 1.53023 2.33403 2.09330 2.10725 2.08263 2.08935 2.12227 2.07144 2.07478 2.17368 2.03465 2.08984 2.04577 2.13715 2.08197 2.09745 2.10377 2.13421 2.06797 2.08101 1.89431 1.97763 1.44456 1.79939 1.94236 1.74295 1.84084 1.47710 1.73560 -0.22999 2.95914 -3.06555 1.25205 -1.53191 -1.27341 3.04419 0.26998 0.52848 -1.43711 -0.01758 3.14157 3.12064 -0.00340 -0.02085 3.11788 3.12407 -0.02039 0.06984 -3.08542 -3.08879 0.03914 -0.08626 -3.07705 3.06792 0.07713 -1.48194 0.00824 1.64627 3.13645 0.04959 -3.09449 3.03220 -0.11188 0.00416 -3.13454 -3.13493 0.00955 -1.83141 0.09633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000641 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.242807e-09 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 18 18 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 18 19 19 20 2.5737 1.6746 2.3226 1.6901 1.9926 1.3656 1.4262 1.0918 1.4501 1.093 1.4549 1.304 1.3942 1.092 1.3885 1.0911 1.0936 2.3478 1.0254 2.3708 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 1 1 1 16 19 1 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 18 18 18 18 18 3 4 17 18 4 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 18 19 16 19 20 20 20 91.6435 161.6422 85.5913 75.5797 102.4566 107.0149 115.2584 101.1527 87.6789 133.7393 119.9375 120.7363 119.3259 119.7106 121.5977 118.6843 118.8768 124.5418 116.5771 119.7386 117.2141 122.4497 119.288 120.1745 120.5373 122.2812 118.4853 119.2333 108.5357 113.3099 82.7552 103.0826 111.2898 99.8645 105.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 17 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 1 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 18 18 18 18 18 18 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 16 19 20 16 19 20 16 19 20 16 19 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 84.6344 99.4492 -13.171 169.5528 -175.6324 71.7474 -87.7631 -72.9483 174.4315 15.4841 30.2989 -82.3214 -1.0051 179.9985 178.8013 -0.1951 -1.1944 178.6398 178.9965 -1.1693 3.9988 -176.7868 -176.9757 2.2388 -4.9404 -176.2955 175.7831 4.428 -84.9077 0.4741 94.3231 179.7049 2.8414 -177.3006 173.7271 -6.4149 0.2377 -179.5953 -179.6198 0.5472 -104.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.410043 0.000000 1.671974 3.101009 0.000000 2.364305 4.664824 3.100121 0.000000 6.206445 5.919509 7.747474 6.473785 0.000000 5.001507 5.100108 6.543512 5.101616 1.381283 0.000000 3.822060 3.812350 5.416200 4.398464 2.429216 1.426945 0.000000 4.270113 3.522736 5.802771 5.401966 2.821627 2.467979 1.425715 0.000000 5.638614 4.638321 7.137157 6.713261 2.449314 2.819710 2.428875 1.383768 0.000000 6.466076 5.718705 7.998258 7.163873 1.405942 2.409298 2.784870 2.409871 1.402584 0.000000 7.129604 6.939390 8.644882 7.168262 1.091809 2.150580 3.425435 3.913208 3.433366 2.168814 0.000000 5.137114 5.636834 6.601688 4.762187 2.159128 1.093043 2.179500 3.452699 3.912497 3.410419 2.497711 0.000000 3.786736 2.789455 5.229095 5.297599 3.912425 3.445295 2.167584 1.091440 2.170212 3.414909 5.004164 4.336604 0.000000 6.239740 4.924891 7.659620 7.545975 3.434029 3.911247 3.424245 2.151294 1.091741 2.166035 4.327052 5.004126 2.513060 0.000000 7.532461 6.640806 9.045894 8.252781 2.161543 3.394139 3.878040 3.395875 2.160186 1.093178 2.485514 4.308789 4.317431 2.485132 0.000000 2.656958 3.379422 4.280692 3.084734 3.667775 2.425589 1.345971 2.377331 3.637731 4.128161 4.567922 2.680546 2.588046 4.524134 5.220986 0.000000 1.679044 3.050633 2.676602 3.093631 6.655430 5.548095 4.247754 4.410392 5.751906 6.735048 7.637996 5.821634 3.721232 6.205955 7.766791 3.177215 0.000000 2.166573 2.870994 3.234665 2.885703 4.806389 3.606227 2.831271 3.666151 4.848746 5.315022 5.593561 3.607331 3.698080 5.657260 6.359833 2.035590 3.613177 0.000000 3.001314 4.199770 4.506361 2.597283 3.883701 2.517771 1.985116 3.265511 4.403490 4.638606 4.607670 2.332117 3.598113 5.369179 5.714066 1.026643 3.645622 2.181119 0.000000 2.602606 2.372887 3.586530 3.811363 4.625893 3.617524 2.784390 3.310927 4.387832 4.937737 5.463089 3.844841 3.311214 5.104222 5.930471 2.380236 3.955752 0.975971 2.818261 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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.9058736 0.2875955 0.2417511 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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.573696 0.000000 1.674597 3.110532 0.000000 2.322592 4.833758 3.142707 0.000000 5.802017 4.434667 7.115384 7.162850 0.000000 4.826691 3.993576 6.257022 5.938888 1.365650 0.000000 3.605823 3.144438 5.121962 4.802501 2.435296 1.450077 0.000000 3.703456 2.739855 5.030755 5.304659 2.832201 2.501440 1.454915 0.000000 4.955980 3.402996 6.116159 6.685792 2.465155 2.849381 2.464303 1.394160 0.000000 5.849296 4.175997 7.049870 7.476992 1.426180 2.417223 2.796261 2.401137 1.388468 0.000000 6.769944 5.348039 8.051313 8.059508 1.091838 2.140384 3.436915 3.923063 3.438315 2.179776 0.000000 5.181266 4.665598 6.616877 5.968080 2.150293 1.092987 2.195179 3.485724 3.942081 3.423158 2.496360 0.000000 3.223969 2.751671 4.494687 4.811708 3.919779 3.473194 2.182262 1.091967 2.183979 3.406742 5.011095 4.364296 0.000000 5.441694 3.787830 6.431370 7.277455 3.452231 3.940217 3.459025 2.159508 1.091130 2.158229 4.331969 5.033040 2.530751 0.000000 6.851855 4.987174 7.964534 8.550394 2.171997 3.392907 3.889396 3.390220 2.146347 1.093572 2.482593 4.311306 4.314187 2.476994 0.000000 2.881447 3.415584 4.524302 3.599454 3.649729 2.438761 1.304026 2.348388 3.618536 4.097028 4.566847 2.716821 2.546534 4.502316 5.189836 0.000000 1.690137 2.968453 2.705040 3.125633 5.839442 5.042298 3.621774 3.197841 4.402712 5.564723 6.906307 5.638577 2.304757 4.650930 6.508325 3.105215 0.000000 1.992571 2.835495 3.101968 2.998319 4.889133 3.763214 3.026447 3.792383 4.945309 5.384344 5.668021 3.782821 3.875712 5.735376 6.412993 2.347836 3.388751 0.000000 3.424823 4.123248 5.012234 3.674935 3.894155 2.544576 1.951946 3.256275 4.411110 4.642247 4.641210 2.381804 3.565043 5.372781 5.718500 1.025378 3.953170 2.370760 0.000000 2.513889 2.354480 3.408351 3.931174 4.413056 3.457568 2.943949 3.620945 4.574175 4.890685 5.138376 3.556277 3.890100 5.367487 5.855505 2.690260 3.789706 0.971435 2.791681 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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.0155440 0.3075490 0.2741404 -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= 1.07D+03 1.44D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 4.23D+02 2.38D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.66D+01 4.28D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.62D-01 6.05D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.40D-03 4.62D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.94D-06 2.57D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 8.59D-09 7.78D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.38D-11 2.81D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.19D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.03D-14 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 183.43 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 0.000001611 -0.000012842 -0.000005866 0.000002575 -0.000001183 0.000013781 -0.000005755 0.000000051 0.000006613 0.000000445 0.000009019 0.000001098 0.000010134 -0.000010441 -0.000002440 -0.000015044 -0.000004755 -0.000011703 -0.000000524 0.000008832 0.000005115 0.000014575 -0.000010563 -0.000001207 -0.000014054 -0.000004075 0.000007474 0.000000007 0.000014654 -0.000001483 -0.000000844 -0.000002376 -0.000010626 0.000003744 -0.000001220 -0.000007827 -0.000008034 0.000006427 0.000000612 0.000003091 -0.000000634 0.000000977 0.000000685 -0.000004460 -0.000005592 0.008849807 0.002511947 0.014553974 0.000012625 0.000003034 0.000009534 -0.008841517 -0.002495169 -0.014541479 -0.000002969 -0.000006322 -0.000011045 -0.000010559 0.000000077 0.000000088 0.014553974 0.003141929 -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= 1.29D+03 1.91D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 4.82D+02 2.33D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.74D+01 3.63D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.97D-01 6.62D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.58D-03 4.30D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.94D-06 2.05D-04. 33 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 7.24D-09 6.65D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.07D-11 2.52D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.50D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 188.22 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= 1.48D+03 1.65D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 5.42D+02 2.66D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.84D+01 3.65D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 3.27D-01 6.30D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.48D-03 3.33D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.08D-06 1.51D-04. 34 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.36D-09 6.65D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.71D-12 2.80D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.21D-14 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 192.86 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=934118168. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 1.25D+03 1.60D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 4.79D+02 2.77D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.42D+01 3.44D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.66D-01 5.07D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.12D-03 3.85D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.86D-06 2.14D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 6.03D-09 9.07D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.06D-11 4.39D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.75D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 63 vectors. Isotropic polarizability for W= 0.000000 188.55 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=934118161. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 1.13D+03 1.27D+01. 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 2.31D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.45D+01 4.80D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.80D-01 4.02D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 8.38D-04 3.42D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.66D-06 1.81D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.70D-09 7.47D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.73D-12 2.83D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.27D-14 1.06D-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 189.75 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=934118161. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 9.77D+02 1.31D+01. 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 2.03D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.53D+01 5.56D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.69D-01 4.22D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 6.18D-04 4.39D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.12D-06 1.97D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.32D-09 5.05D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 7.16D-12 2.09D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 9.96D-15 9.18D-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 187.42 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=934118161. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 9.88D+02 1.30D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.99D+02 2.16D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.52D+01 5.58D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.73D-01 4.30D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 6.51D-04 4.43D-03. 59 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.17D-06 2.00D-04. 33 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 4.36D-09 4.93D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 6.80D-12 1.92D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 9.49D-15 8.35D-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 187.80 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=934118161. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 9.58D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.99D+02 2.28D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.53D+01 5.49D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.93D-01 4.66D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 7.52D-04 4.55D-03. 60 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.59D-06 1.94D-04. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.13D-09 5.33D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.20D-12 2.24D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.26D-14 9.01D-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 187.04 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=934118161. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 9.73D+02 1.24D+01. 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 2.27D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.56D+01 5.61D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.91D-01 4.56D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 7.33D-04 4.54D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.56D-06 1.97D-04. 33 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.02D-09 5.33D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 7.92D-12 2.04D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.20D-14 8.82D-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 187.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 11 -1501.09196675 -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=934118161. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 9.73D+02 1.24D+01. 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 2.28D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.56D+01 5.59D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.92D-01 4.58D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 7.37D-04 4.53D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.58D-06 1.96D-04. 33 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.05D-09 5.34D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 7.99D-12 2.10D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.22D-14 8.92D-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 187.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT71444.300S Mon Feb 6 11:53:07 2023 -92.0940 -17.0464 -12.1974 0.0004 0.0014 0.0019 7.0975 27.3280 60.7372 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 -92.0758 23.7477 60.5675 80.4178 98.8523 118.9832 143.6602 160.4432 196.0868 207.5184 232.7825 239.8251 272.9857 298.2573 346.9303 365.8608 389.7945 452.2780 474.0796 523.2948 547.4825 576.0824 602.6887 675.3365 748.0575 787.9362 825.9757 830.4749 901.4329 981.4191 984.3692 1000.8204 1015.6640 1022.8072 1034.9097 1045.1777 1089.6767 1158.7784 1177.8477 1183.0328 1338.7747 1421.7558 1447.7060 1491.9765 1574.5427 1585.4961 1666.2458 3208.0247 3212.3503 3227.3021 3229.2599 3237.1635 3514.2669 3761.8667 15.2264 8.1144 6.5366 6.6975 11.9581 6.3582 15.8097 11.3434 11.1103 6.6971 9.5172 12.7118 13.3744 8.0459 16.0339 16.5493 3.1361 3.6039 3.1876 3.2930 2.9013 2.0706 6.2149 1.5816 1.0927 1.5945 1.6008 2.8964 1.2532 8.5165 2.7265 1.8498 1.5139 2.0129 17.5124 1.4279 1.5402 1.2215 1.0865 1.1082 1.3420 2.0646 2.8422 4.5747 5.3458 5.1216 5.8051 1.0895 1.0924 1.0940 1.0986 1.0999 1.0769 1.0660 0.0761 0.0027 0.0141 0.0255 0.0688 0.0530 0.1922 0.1720 0.2517 0.1699 0.3039 0.4308 0.5872 0.4217 1.1370 1.3052 0.2807 0.4343 0.4221 0.5313 0.5124 0.4049 1.3301 0.4250 0.3602 0.5833 0.6435 1.1770 0.6000 4.8330 1.5566 1.0917 0.9201 1.2407 11.0510 0.9190 1.0775 0.9664 0.8881 0.9138 1.4172 2.4588 3.5097 5.9998 7.8086 7.5855 9.4960 6.6063 6.6415 6.7137 6.7499 6.7911 7.8358 8.8882 4.0535 1.9887 0.1768 1.4678 3.0741 1.1361 9.3112 16.5731 64.0887 26.8393 43.8268 42.1849 50.3577 22.2912 70.6707 92.6883 0.6331 7.1915 15.9078 49.3095 98.3946 165.0073 6.2096 51.4447 105.9749 3.8658 13.7252 8.4163 76.8515 136.2261 13.6862 39.8187 13.7767 7.6422 201.2326 4.2250 33.6183 26.4020 23.2503 18.3909 17.2541 52.4356 10.2540 215.7334 10.1008 100.9517 284.1940 0.7994 0.3009 11.6531 0.9781 7.4303 51.7800 71.4260 -0.03 -0.11 0.02 0.35 -0.10 -0.19 0.17 0.08 0.03 -0.16 0.06 -0.07 -0.04 0.09 0.00 0.01 0.05 -0.01 -0.04 0.03 -0.01 -0.13 0.21 0.17 -0.11 0.22 0.16 -0.08 0.16 0.04 -0.01 0.10 -0.04 0.05 -0.01 -0.08 -0.09 0.11 0.07 -0.15 0.26 0.21 -0.07 0.14 -0.01 0.07 -0.08 -0.16 0.13 -0.07 0.07 -0.25 0.20 0.18 0.12 -0.10 -0.17 -0.16 0.07 0.18 0.04 -0.02 -0.01 0.02 0.11 -0.04 -0.04 -0.10 -0.01 0.18 -0.12 -0.02 -0.10 -0.20 -0.11 -0.15 -0.11 -0.11 -0.15 0.08 -0.00 -0.08 0.13 0.09 -0.02 0.03 0.09 -0.04 -0.13 -0.01 -0.10 -0.33 -0.18 -0.20 -0.15 -0.19 -0.06 0.22 0.10 0.03 0.06 0.16 0.01 -0.22 -0.01 -0.22 0.22 0.05 0.02 0.08 0.01 -0.04 0.18 0.19 -0.27 0.17 -0.03 -0.01 0.20 0.13 -0.03 0.00 -0.01 -0.03 0.06 -0.13 0.00 0.01 0.05 -0.05 -0.02 0.17 0.01 -0.12 0.07 0.01 -0.12 -0.11 0.06 -0.01 -0.11 0.12 0.08 0.04 0.12 0.09 0.22 0.06 -0.01 0.24 -0.03 -0.20 0.08 -0.04 -0.20 -0.23 0.18 0.14 -0.01 0.17 0.16 0.35 0.06 0.01 0.38 0.05 0.04 -0.20 -0.14 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-0.000002708 0.000000278 -0.000001006 0.000003932 -0.000000506 -0.000004158 -0.000003188 0.000000061 0.000001613 0.000003359 0.000000077 -0.000001191 0.000005128 0.000001280 0.000002992 0.000000058 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=newer-ts-to-hydroxylamine-s.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 newer-ts-to-hydroxylamine-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "newer-ts-to-hydroxylamine-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1124.7207862465 20 20 20 1.00e+00 60 F 0.000000 2.573696 0.000000 1.674597 3.110532 0.000000 2.322592 4.833758 3.142707 0.000000 5.802017 4.434667 7.115384 7.162850 0.000000 4.826691 3.993576 6.257022 5.938888 1.365650 0.000000 3.605823 3.144438 5.121962 4.802501 2.435296 1.450077 0.000000 3.703456 2.739855 5.030755 5.304659 2.832201 2.501440 1.454915 0.000000 4.955980 3.402996 6.116159 6.685792 2.465155 2.849381 2.464303 1.394160 0.000000 5.849296 4.175997 7.049870 7.476992 1.426180 2.417223 2.796261 2.401137 1.388468 0.000000 6.769944 5.348039 8.051313 8.059508 1.091838 2.140384 3.436915 3.923063 3.438315 2.179776 0.000000 5.181266 4.665598 6.616877 5.968080 2.150293 1.092987 2.195179 3.485724 3.942081 3.423158 2.496360 0.000000 3.223969 2.751671 4.494687 4.811708 3.919779 3.473194 2.182262 1.091967 2.183979 3.406742 5.011095 4.364296 0.000000 5.441694 3.787830 6.431370 7.277455 3.452231 3.940217 3.459025 2.159508 1.091130 2.158229 4.331969 5.033040 2.530751 0.000000 6.851855 4.987174 7.964534 8.550394 2.171997 3.392907 3.889396 3.390220 2.146347 1.093572 2.482593 4.311306 4.314187 2.476994 0.000000 2.881447 3.415584 4.524302 3.599454 3.649729 2.438761 1.304026 2.348388 3.618536 4.097028 4.566847 2.716821 2.546534 4.502316 5.189836 0.000000 1.690137 2.968453 2.705040 3.125633 5.839442 5.042298 3.621774 3.197841 4.402712 5.564723 6.906307 5.638577 2.304757 4.650930 6.508325 3.105215 0.000000 1.992571 2.835495 3.101968 2.998319 4.889133 3.763214 3.026447 3.792383 4.945309 5.384344 5.668021 3.782821 3.875712 5.735376 6.412993 2.347836 3.388751 0.000000 3.424823 4.123248 5.012234 3.674935 3.894155 2.544576 1.951946 3.256275 4.411110 4.642247 4.641210 2.381804 3.565043 5.372781 5.718500 1.025378 3.953170 2.370760 0.000000 2.513889 2.354480 3.408351 3.931174 4.413056 3.457568 2.943949 3.620945 4.574175 4.890685 5.138376 3.556277 3.890100 5.367487 5.855505 2.690260 3.789706 0.971435 2.791681 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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.0155440 0.3075490 0.2741404 1 -1501.09196675 -0.0000 PT3481S Mon Feb 6 11:54:05 2023 GINC-C211-14 UVIQOSKI 2023-02-06T00:00:00.000 0 newer-ts-to-hydroxylamine-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1501.0919667 S2=0. S2-1=0. S2A=0. RMSD=5.688e-09 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.3431071209 0.327538581 -0.0066363816 0 -0.6160645695 1.6849207379 0.9644827101 0 2.4626470823 1.4024802423 0.6221766169 0 2.6765327662 -1.4565596583 -0.6649713175 0 -4.3322811943 -0.7087922487 0.6093095576 0 -3.1434889244 -1.3741992479 0.514414735 0 -2.0668777549 -0.8127127161 -0.2782788685 0 -2.2505471944 0.4965368567 -0.8856573302 0 -3.4837187829 1.1389806762 -0.7844858778 0 -4.5020367408 0.5430597884 -0.0525358468 0 -5.1606524965 -1.125655192 1.1856232171 0 -2.9838003743 -2.3349692674 1.0104402822 0 -1.4481413112 0.8663439705 -1.5273585265 0 -3.6428781501 2.1008068431 -1.2745105861 0 -5.4710730948 1.0445628171 0.0206931877 0 -0.9177399118 -1.3944291334 -0.4821731073 0 0.8552861646 0.9410702359 -1.5040248207 0 0.5011241774 -0.8967103783 1.321000226 0 -0.8406215829 -2.310694003 -0.0283974064 0 -0.1206732285 -0.4201879039 1.8954385364 Gaussian 16 GINC-C211-14 UVIQOSKI newer-ts-to-hydroxylamine-s frequency and population ES64L-G16RevC.01 6-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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=newer-ts-to-hydroxylamine-s.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 newer-ts-to-hydroxylamine-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "newer-ts-to-hydroxylamine-s.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 18 18 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 18 19 19 20 2.5737 1.6746 2.3226 1.6901 1.9926 1.3656 1.4262 1.0918 1.4501 1.093 1.4549 1.304 1.3942 1.092 1.3885 1.0911 1.0936 2.3478 1.0254 2.3708 0.9714 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 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 1 1 1 16 19 1 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 18 18 18 18 18 3 4 17 18 4 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 18 19 16 19 20 20 20 91.6435 161.6422 85.5913 75.5797 102.4566 107.0149 115.2584 101.1527 87.6789 133.7393 119.9375 120.7363 119.3259 119.7106 121.5977 118.6843 118.8768 124.5418 116.5771 119.7386 117.2141 122.4497 119.288 120.1745 120.5373 122.2812 118.4853 119.2333 108.5357 113.3099 82.7552 103.0826 111.2898 99.8645 105.479 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 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 2 2 2 3 3 3 4 4 4 17 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 1 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 18 18 18 18 18 18 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 16 19 20 16 19 20 16 19 20 16 19 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 84.6344 99.4492 -13.171 169.5528 -175.6324 71.7474 -87.7631 -72.9483 174.4315 15.4841 30.2989 -82.3214 -1.0051 179.9985 178.8013 -0.1951 -1.1944 178.6398 178.9965 -1.1693 3.9988 -176.7868 -176.9757 2.2388 -4.9404 -176.2955 175.7831 4.428 -84.9077 0.4741 94.3231 179.7049 2.8414 -177.3006 173.7271 -6.4149 0.2377 -179.5953 -179.6198 0.5472 -104.9448 5.5055 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. -0.00938 0.00164 0.00580 0.01206 0.01336 0.01352 0.01533 0.02027 0.02163 0.02186 0.02328 0.02395 0.02579 0.02712 0.03040 0.03090 0.05253 0.05429 0.07105 0.07167 0.10302 0.10611 0.10852 0.11113 0.12060 0.12153 0.12367 0.12803 0.13598 0.15110 0.17513 0.18742 0.19417 0.19708 0.23708 0.23942 0.27021 0.31906 0.32545 0.33502 0.36355 0.36382 0.36631 0.36638 0.36813 0.41361 0.42174 0.46779 0.48415 0.50712 0.51068 0.54365 0.58280 0.65918 Angle between quadratic step and forces= 76.87 degrees. 1 2 0.00018649 0.00000003 0.00000002 0.00000000 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 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 4.86358 3.16453 4.38906 3.19390 3.76541 2.58070 2.69509 2.06328 2.74025 2.06545 2.74939 2.46425 2.63458 2.06352 2.62382 2.06194 2.06655 4.43677 1.93768 4.48009 1.83575 1.59948 2.82119 1.49385 1.31911 1.78821 1.86776 2.01164 1.76545 1.53029 2.33419 2.09330 2.10725 2.08263 2.08934 2.12228 2.07143 2.07479 2.17366 2.03465 2.08983 2.04577 2.13715 2.08197 2.09744 2.10377 2.13421 2.06796 2.08101 1.89431 1.97763 1.44435 1.79913 1.94237 1.74297 1.84096 1.47715 1.73572 -0.22988 2.95926 -3.06536 1.25223 -1.53175 -1.27319 3.04440 0.27025 0.52882 -1.43678 -0.01754 3.14157 3.12067 -0.00340 -0.02085 3.11785 3.12408 -0.02041 0.06979 -3.08551 -3.08881 0.03907 -0.08623 -3.07694 3.06799 0.07728 -1.48192 0.00827 1.64625 3.13644 0.04959 -3.09448 3.03211 -0.11196 0.00415 -3.13453 -3.13496 0.00955 -1.83163 0.09609 -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 0.00000 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 -0.00012 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00000 -0.00002 0.00001 0.00006 0.00002 -0.00002 0.00003 0.00017 -0.00002 -0.00006 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00021 0.00026 -0.00001 -0.00002 -0.00012 -0.00005 -0.00012 -0.00011 -0.00012 -0.00019 -0.00018 -0.00016 -0.00022 -0.00022 -0.00026 -0.00033 -0.00033 -0.00003 -0.00000 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00005 0.00010 0.00002 0.00006 -0.00004 -0.00011 -0.00008 -0.00015 -0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00008 0.00007 0.00002 -0.00001 0.00003 0.00000 0.00022 0.00024 -0.00012 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00000 -0.00002 0.00001 0.00006 0.00002 -0.00002 0.00003 0.00017 -0.00002 -0.00006 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00021 0.00026 -0.00001 -0.00002 -0.00012 -0.00005 -0.00012 -0.00011 -0.00012 -0.00019 -0.00018 -0.00016 -0.00022 -0.00022 -0.00026 -0.00033 -0.00033 -0.00003 -0.00000 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00005 0.00010 0.00002 0.00006 -0.00004 -0.00011 -0.00008 -0.00015 -0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00008 0.00007 0.00002 -0.00001 0.00003 0.00000 0.00022 0.00024 4.86346 3.16454 4.38907 3.19389 3.76542 2.58071 2.69508 2.06328 2.74025 2.06545 2.74938 2.46426 2.63457 2.06352 2.62384 2.06194 2.06655 4.43683 1.93769 4.48011 1.83574 1.59946 2.82120 1.49391 1.31914 1.78819 1.86779 2.01180 1.76543 1.53023 2.33403 2.09330 2.10725 2.08263 2.08935 2.12227 2.07144 2.07478 2.17368 2.03465 2.08984 2.04577 2.13715 2.08197 2.09745 2.10377 2.13421 2.06797 2.08101 1.89431 1.97763 1.44456 1.79939 1.94236 1.74295 1.84084 1.47710 1.73559 -0.22999 2.95914 -3.06555 1.25205 -1.53191 -1.27341 3.04419 0.26998 0.52848 -1.43711 -0.01758 3.14157 3.12064 -0.00340 -0.02085 3.11787 3.12407 -0.02039 0.06984 -3.08542 -3.08879 0.03914 -0.08626 -3.07705 3.06792 0.07713 -1.48195 0.00823 1.64627 3.13645 0.04960 -3.09449 3.03219 -0.11189 0.00416 -3.13454 -3.13493 0.00955 -1.83141 0.09633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000649 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.248064e-09 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 18 18 2 3 4 17 18 6 10 11 7 12 8 16 9 13 10 14 15 18 19 19 20 2.5737 1.6746 2.3226 1.6901 1.9926 1.3656 1.4262 1.0918 1.4501 1.093 1.4549 1.304 1.3942 1.092 1.3885 1.0911 1.0936 2.3478 1.0254 2.3708 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 17 6 6 10 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 7 7 1 1 1 16 19 1 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 18 18 18 18 18 3 4 17 18 4 17 18 17 18 18 10 11 11 7 12 12 8 16 16 9 13 13 10 14 14 9 15 15 18 19 16 19 20 20 20 91.6435 161.6422 85.5913 75.5797 102.4566 107.0149 115.2584 101.1527 87.6789 133.7393 119.9375 120.7363 119.3259 119.7106 121.5977 118.6843 118.8768 124.5418 116.5771 119.7386 117.2141 122.4497 119.288 120.1745 120.5373 122.2812 118.4853 119.2333 108.5357 113.3099 82.7552 103.0826 111.2898 99.8645 105.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 17 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 1 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 18 18 18 18 18 18 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 16 19 20 16 19 20 16 19 20 16 19 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 84.6344 99.4492 -13.171 169.5528 -175.6324 71.7474 -87.7631 -72.9483 174.4315 15.4841 30.2989 -82.3214 -1.0051 179.9985 178.8013 -0.1951 -1.1944 178.6398 178.9965 -1.1693 3.9988 -176.7868 -176.9757 2.2388 -4.9404 -176.2955 175.7831 4.428 -84.9077 0.4741 94.3231 179.7049 2.8414 -177.3006 173.7271 -6.4149 0.2377 -179.5953 -179.6198 0.5472 -104.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1124.7207862465 20 20 20 1.00e+00 60 F 0.000000 2.573696 0.000000 1.674597 3.110532 0.000000 2.322592 4.833758 3.142707 0.000000 5.802017 4.434667 7.115384 7.162850 0.000000 4.826691 3.993576 6.257022 5.938888 1.365650 0.000000 3.605823 3.144438 5.121962 4.802501 2.435296 1.450077 0.000000 3.703456 2.739855 5.030755 5.304659 2.832201 2.501440 1.454915 0.000000 4.955980 3.402996 6.116159 6.685792 2.465155 2.849381 2.464303 1.394160 0.000000 5.849296 4.175997 7.049870 7.476992 1.426180 2.417223 2.796261 2.401137 1.388468 0.000000 6.769944 5.348039 8.051313 8.059508 1.091838 2.140384 3.436915 3.923063 3.438315 2.179776 0.000000 5.181266 4.665598 6.616877 5.968080 2.150293 1.092987 2.195179 3.485724 3.942081 3.423158 2.496360 0.000000 3.223969 2.751671 4.494687 4.811708 3.919779 3.473194 2.182262 1.091967 2.183979 3.406742 5.011095 4.364296 0.000000 5.441694 3.787830 6.431370 7.277455 3.452231 3.940217 3.459025 2.159508 1.091130 2.158229 4.331969 5.033040 2.530751 0.000000 6.851855 4.987174 7.964534 8.550394 2.171997 3.392907 3.889396 3.390220 2.146347 1.093572 2.482593 4.311306 4.314187 2.476994 0.000000 2.881447 3.415584 4.524302 3.599454 3.649729 2.438761 1.304026 2.348388 3.618536 4.097028 4.566847 2.716821 2.546534 4.502316 5.189836 0.000000 1.690137 2.968453 2.705040 3.125633 5.839442 5.042298 3.621774 3.197841 4.402712 5.564723 6.906307 5.638577 2.304757 4.650930 6.508325 3.105215 0.000000 1.992571 2.835495 3.101968 2.998319 4.889133 3.763214 3.026447 3.792383 4.945309 5.384344 5.668021 3.782821 3.875712 5.735376 6.412993 2.347836 3.388751 0.000000 3.424823 4.123248 5.012234 3.674935 3.894155 2.544576 1.951946 3.256275 4.411110 4.642247 4.641210 2.381804 3.565043 5.372781 5.718500 1.025378 3.953170 2.370760 0.000000 2.513889 2.354480 3.408351 3.931174 4.413056 3.457568 2.943949 3.620945 4.574175 4.890685 5.138376 3.556277 3.890100 5.367487 5.855505 2.690260 3.789706 0.971435 2.791681 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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.0155440 0.3075490 0.2741404 2 -1501.09196675 -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=934118161. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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= 9.73D+02 1.24D+01. 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 2.28D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.56D+01 5.59D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.92D-01 4.58D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 7.37D-04 4.53D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.57D-06 1.96D-04. 33 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.05D-09 5.34D-06. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 7.99D-12 2.10D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.22D-14 8.92D-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 187.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6301.500S Mon Feb 6 11:55:52 2023 -92.0939 -17.0467 -12.1976 0.0018 0.0018 0.0022 7.0973 27.3280 60.7371 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 -92.0756 23.7475 60.5674 80.4178 98.8523 118.9832 143.6602 160.4432 196.0868 207.5183 232.7825 239.8251 272.9857 298.2573 346.9303 365.8608 389.7944 452.2780 474.0795 523.2950 547.4828 576.0828 602.6888 675.3365 748.0577 787.9362 825.9758 830.4749 901.4330 981.4190 984.3693 1000.8205 1015.6641 1022.8072 1034.9097 1045.1777 1089.6767 1158.7784 1177.8477 1183.0328 1338.7748 1421.7558 1447.7060 1491.9765 1574.5427 1585.4961 1666.2458 3208.0247 3212.3503 3227.3019 3229.2599 3237.1634 3514.2668 3761.8670 15.2264 8.1144 6.5366 6.6975 11.9581 6.3582 15.8097 11.3434 11.1103 6.6971 9.5172 12.7119 13.3744 8.0459 16.0340 16.5492 3.1361 3.6039 3.1876 3.2931 2.9014 2.0706 6.2149 1.5816 1.0927 1.5945 1.6008 2.8964 1.2532 8.5166 2.7265 1.8498 1.5139 2.0129 17.5124 1.4279 1.5402 1.2215 1.0865 1.1082 1.3420 2.0646 2.8422 4.5747 5.3459 5.1216 5.8051 1.0895 1.0924 1.0940 1.0986 1.0999 1.0769 1.0660 0.0761 0.0027 0.0141 0.0255 0.0688 0.0530 0.1922 0.1720 0.2517 0.1699 0.3039 0.4308 0.5872 0.4217 1.1370 1.3051 0.2807 0.4343 0.4221 0.5313 0.5124 0.4049 1.3301 0.4250 0.3602 0.5833 0.6435 1.1770 0.6000 4.8331 1.5566 1.0916 0.9201 1.2407 11.0510 0.9190 1.0775 0.9664 0.8881 0.9138 1.4172 2.4588 3.5097 5.9998 7.8087 7.5855 9.4960 6.6063 6.6415 6.7137 6.7499 6.7911 7.8358 8.8882 4.0535 1.9887 0.1768 1.4677 3.0740 1.1361 9.3111 16.5730 64.0887 26.8391 43.8271 42.1847 50.3578 22.2911 70.6707 92.6882 0.6331 7.1915 15.9078 49.3089 98.3955 165.0070 6.2096 51.4446 105.9749 3.8658 13.7251 8.4164 76.8514 136.2262 13.6865 39.8180 13.7768 7.6423 201.2326 4.2250 33.6183 26.4020 23.2502 18.3910 17.2541 52.4358 10.2540 215.7332 10.1009 100.9514 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0.107022 19 0.108700e+01 0.036230 0.083423 20 0.107668e+01 0.032087 0.073884 21 0.106614e+01 0.027815 0.064047 22 0.105771e+01 0.024368 0.056109 0.100000e+01 0.000000 0.000000 0.213379e+09 8.329151 19.178578 0.296603e+07 6.472175 14.902734 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.0919667 0. 0. 0. 7.572E-9 2.611E-6 0.1293841 0.1435399 -1500.9484268 -1500.9474826 -1501.0055439 C01 [X(C6H7Cl2Mo1N1O3)] -5.5519085 -1.2480436 0.2871445 3.7457876 -0.3054534 -0.0083114 0.100342 2.2736297 0.1483613 -1.0790142 0.1094433 2.1498953 -1.0720448 -0.0759483 0.1115492 0.1634307 -0.5584942 -0.1550531 -0.0128055 -0.3261303 -0.438653 -1.1819402 -0.4506656 -0.3146308 -0.5243277 -0.7625283 -0.3347341 -0.3297804 -0.3259303 -0.5115576 -0.8220711 0.460628 0.1742819 0.7378175 -0.8583628 -0.2334146 0.2894458 -0.2230064 -0.3216814 -0.183335 0.4550662 -0.2297677 0.4564663 -0.5261229 0.115506 -0.2536908 0.0451421 -0.0945114 0.4798989 -0.3469873 0.1631713 0.075816 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-0.000000997 0.000003924 -0.000000481 -0.000004183 -0.000003120 0.000000089 0.000001555 0.000003363 0.000000078 -0.000001184 0.000005136 0.000001251 0.000003025 0.000000088 300.91509999999994 AuxInfo=1/1/N:10,5,9,6,8,7,16;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=newer-ts-to-hydroxylamine-s.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 newer-ts-to-hydroxylamine-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "newer-ts-to-hydroxylamine-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1124.7207862465 20 20 20 1.00e+00 60 F 0.000000 2.573696 0.000000 1.674597 3.110532 0.000000 2.322592 4.833758 3.142707 0.000000 5.802017 4.434667 7.115384 7.162850 0.000000 4.826691 3.993576 6.257022 5.938888 1.365650 0.000000 3.605823 3.144438 5.121962 4.802501 2.435296 1.450077 0.000000 3.703456 2.739855 5.030755 5.304659 2.832201 2.501440 1.454915 0.000000 4.955980 3.402996 6.116159 6.685792 2.465155 2.849381 2.464303 1.394160 0.000000 5.849296 4.175997 7.049870 7.476992 1.426180 2.417223 2.796261 2.401137 1.388468 0.000000 6.769944 5.348039 8.051313 8.059508 1.091838 2.140384 3.436915 3.923063 3.438315 2.179776 0.000000 5.181266 4.665598 6.616877 5.968080 2.150293 1.092987 2.195179 3.485724 3.942081 3.423158 2.496360 0.000000 3.223969 2.751671 4.494687 4.811708 3.919779 3.473194 2.182262 1.091967 2.183979 3.406742 5.011095 4.364296 0.000000 5.441694 3.787830 6.431370 7.277455 3.452231 3.940217 3.459025 2.159508 1.091130 2.158229 4.331969 5.033040 2.530751 0.000000 6.851855 4.987174 7.964534 8.550394 2.171997 3.392907 3.889396 3.390220 2.146347 1.093572 2.482593 4.311306 4.314187 2.476994 0.000000 2.881447 3.415584 4.524302 3.599454 3.649729 2.438761 1.304026 2.348388 3.618536 4.097028 4.566847 2.716821 2.546534 4.502316 5.189836 0.000000 1.690137 2.968453 2.705040 3.125633 5.839442 5.042298 3.621774 3.197841 4.402712 5.564723 6.906307 5.638577 2.304757 4.650930 6.508325 3.105215 0.000000 1.992571 2.835495 3.101968 2.998319 4.889133 3.763214 3.026447 3.792383 4.945309 5.384344 5.668021 3.782821 3.875712 5.735376 6.412993 2.347836 3.388751 0.000000 3.424823 4.123248 5.012234 3.674935 3.894155 2.544576 1.951946 3.256275 4.411110 4.642247 4.641210 2.381804 3.565043 5.372781 5.718500 1.025378 3.953170 2.370760 0.000000 2.513889 2.354480 3.408351 3.931174 4.413056 3.457568 2.943949 3.620945 4.574175 4.890685 5.138376 3.556277 3.890100 5.367487 5.855505 2.690260 3.789706 0.971435 2.791681 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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.0155440 0.3075490 0.2741404 1 -1501.09196675 -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 0.00000 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 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 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1.66284 1.67373 1.68115 1.68793 1.70153 1.71694 1.74334 1.75342 1.76766 1.78330 1.80862 1.81260 1.87108 1.89111 1.91709 1.94576 1.99088 2.04649 2.07128 2.08332 2.09028 2.10440 2.15301 2.16076 2.21120 2.22485 2.24388 2.28607 2.30007 2.41175 2.44980 2.45532 2.52660 2.55982 2.58365 2.61037 2.62124 2.64463 2.67105 2.67342 2.67428 2.69342 2.69703 2.74586 2.76399 2.80498 2.82139 2.83161 2.84538 2.86231 2.88822 2.90242 2.91590 2.95351 3.00933 3.03373 3.10086 3.19633 3.23053 3.34816 3.57364 3.72705 39.60801 -101.46012 -101.45760 -19.15184 -19.14065 -19.13713 -14.39596 -10.27514 -10.26360 -10.25965 -10.24777 -10.23889 -10.23262 -9.43675 -9.43176 -7.19871 -7.19425 -7.19379 -7.19285 -7.19108 -7.18849 -2.68376 -1.69603 -1.68571 -1.67243 -0.98227 -0.96210 -0.90958 -0.89993 -0.89477 -0.81110 -0.78754 -0.77810 -0.76439 -0.66881 -0.64423 -0.57936 -0.54575 -0.51843 -0.49753 -0.48651 -0.48353 -0.46108 -0.42997 -0.42948 -0.42738 -0.41155 -0.40961 -0.40623 -0.39020 -0.37727 -0.36907 -0.34677 -0.34046 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1.63487 1.63819 1.65073 1.66284 1.67373 1.68115 1.68793 1.70153 1.71694 1.74334 1.75342 1.76766 1.78330 1.80862 1.81260 1.87108 1.89111 1.91709 1.94576 1.99088 2.04649 2.07128 2.08332 2.09028 2.10440 2.15301 2.16076 2.21120 2.22485 2.24388 2.28607 2.30007 2.41175 2.44980 2.45532 2.52660 2.55982 2.58365 2.61037 2.62124 2.64463 2.67105 2.67342 2.67428 2.69342 2.69703 2.74586 2.76399 2.80498 2.82139 2.83161 2.84538 2.86231 2.88822 2.90242 2.91590 2.95351 3.00933 3.03373 3.10086 3.19633 3.23053 3.34816 3.57364 3.72705 39.60801 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 3 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 17 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 18 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 H 1 -14.0429 3.4806 -0.6418 14.4821 -80.3899 -105.2962 -105.4511 -3.1230 -0.2391 -5.7488 16.6558 -8.2505 -8.4054 -3.1230 -0.2391 -5.7488 -125.2709 14.1568 -11.5447 -6.7791 -6.8511 -5.1659 10.5537 -4.7737 -0.9139 17.1060 -2868.0519 -869.9274 -455.4783 22.9937 51.2172 -25.8398 -29.7634 1.2838 -3.5171 -727.7826 -658.0138 -226.8336 -69.0034 11.6640 -3.0298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C211-14 UVIQOSKI 2023-02-06T00:00:00.000 0 newer-ts-to-hydroxylamine-s NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.0919667 S2=0. S2-1=0. S2A=0. RMSD=5.369e-09 Dipole=-5.5519025,-1.248049,0.2871504 Quadrupole=12.4879809,-5.1896512,-7.2983297,1.6763421,-0.3769661,-4.2042206 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.3431071209 0.327538581 -0.0066363816 0 -0.6160645695 1.6849207379 0.9644827101 0 2.4626470823 1.4024802423 0.6221766169 0 2.6765327662 -1.4565596583 -0.6649713175 0 -4.3322811943 -0.7087922487 0.6093095576 0 -3.1434889244 -1.3741992479 0.514414735 0 -2.0668777549 -0.8127127161 -0.2782788685 0 -2.2505471944 0.4965368567 -0.8856573302 0 -3.4837187829 1.1389806762 -0.7844858778 0 -4.5020367408 0.5430597884 -0.0525358468 0 -5.1606524965 -1.125655192 1.1856232171 0 -2.9838003743 -2.3349692674 1.0104402822 0 -1.4481413112 0.8663439705 -1.5273585265 0 -3.6428781501 2.1008068431 -1.2745105861 0 -5.4710730948 1.0445628171 0.0206931877 0 -0.9177399118 -1.3944291334 -0.4821731073 0 0.8552861646 0.9410702359 -1.5040248207 0 0.5011241774 -0.8967103783 1.321000226 0 -0.8406215829 -2.310694003 -0.0283974064 0 -0.1206732285 -0.4201879039 1.8954385364 Gaussian 16 6-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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=newer-ts-to-hydroxylamine-s.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 newer-ts-to-hydroxylamine-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "newer-ts-to-hydroxylamine-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1124.7207862465 20 20 20 1.00e+00 60 F 0.000000 2.573696 0.000000 1.674597 3.110532 0.000000 2.322592 4.833758 3.142707 0.000000 5.802017 4.434667 7.115384 7.162850 0.000000 4.826691 3.993576 6.257022 5.938888 1.365650 0.000000 3.605823 3.144438 5.121962 4.802501 2.435296 1.450077 0.000000 3.703456 2.739855 5.030755 5.304659 2.832201 2.501440 1.454915 0.000000 4.955980 3.402996 6.116159 6.685792 2.465155 2.849381 2.464303 1.394160 0.000000 5.849296 4.175997 7.049870 7.476992 1.426180 2.417223 2.796261 2.401137 1.388468 0.000000 6.769944 5.348039 8.051313 8.059508 1.091838 2.140384 3.436915 3.923063 3.438315 2.179776 0.000000 5.181266 4.665598 6.616877 5.968080 2.150293 1.092987 2.195179 3.485724 3.942081 3.423158 2.496360 0.000000 3.223969 2.751671 4.494687 4.811708 3.919779 3.473194 2.182262 1.091967 2.183979 3.406742 5.011095 4.364296 0.000000 5.441694 3.787830 6.431370 7.277455 3.452231 3.940217 3.459025 2.159508 1.091130 2.158229 4.331969 5.033040 2.530751 0.000000 6.851855 4.987174 7.964534 8.550394 2.171997 3.392907 3.889396 3.390220 2.146347 1.093572 2.482593 4.311306 4.314187 2.476994 0.000000 2.881447 3.415584 4.524302 3.599454 3.649729 2.438761 1.304026 2.348388 3.618536 4.097028 4.566847 2.716821 2.546534 4.502316 5.189836 0.000000 1.690137 2.968453 2.705040 3.125633 5.839442 5.042298 3.621774 3.197841 4.402712 5.564723 6.906307 5.638577 2.304757 4.650930 6.508325 3.105215 0.000000 1.992571 2.835495 3.101968 2.998319 4.889133 3.763214 3.026447 3.792383 4.945309 5.384344 5.668021 3.782821 3.875712 5.735376 6.412993 2.347836 3.388751 0.000000 3.424823 4.123248 5.012234 3.674935 3.894155 2.544576 1.951946 3.256275 4.411110 4.642247 4.641210 2.381804 3.565043 5.372781 5.718500 1.025378 3.953170 2.370760 0.000000 2.513889 2.354480 3.408351 3.931174 4.413056 3.457568 2.943949 3.620945 4.574175 4.890685 5.138376 3.556277 3.890100 5.367487 5.855505 2.690260 3.789706 0.971435 2.791681 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;2;4;1;18;3;17/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:20MoClO1ClC3C3C3C3C3C3HHHHHN2O1OHH/rB:s1;s1;s1;;s5;s6;s7;s8;s5s9;s5;s6;s8;s9;s10;s7;s1;s1;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.0155440 0.3075490 0.2741404 3 -1501.09196675 -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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.460117 -101.457601 -19.151838 -19.140647 -19.137133 -14.395956 -10.275142 -10.263600 -10.259646 -10.247769 -10.238892 -10.232618 -9.436753 -9.431759 -7.198715 -7.194246 -7.193790 -7.192846 -7.191077 -7.188493 -2.683763 -1.696034 -1.685708 -1.672427 -0.982270 -0.962104 -0.909578 -0.899931 -0.894773 -0.811101 -0.787543 -0.778103 -0.764395 -0.668807 -0.644230 -0.579362 -0.545750 -0.518428 -0.497532 -0.486507 -0.483529 -0.461077 -0.429969 -0.429478 -0.427383 -0.411548 -0.409612 -0.406233 -0.390200 -0.377266 -0.369075 -0.346770 -0.340461 -0.336894 -0.318418 -0.313692 -0.307118 -0.302263 -0.298484 -0.290428 -0.285669 -0.188782 -0.105940 -0.084055 -0.062944 -0.038548 -0.034221 -0.006260 0.035697 0.043929 0.049977 0.066108 0.079570 0.089904 0.096341 0.101570 0.115856 0.120713 0.139796 0.160586 0.180815 0.199124 0.213467 0.243661 0.257960 0.260852 0.274535 0.323418 0.330577 0.338459 0.352496 0.367588 0.370217 0.381192 0.382594 0.391596 0.398357 0.410075 0.411875 0.432483 0.443725 0.458760 0.486881 0.496323 0.506547 0.516879 0.540539 0.559396 0.568247 0.598967 0.608695 0.617155 0.628786 0.644925 0.655575 0.664095 0.673034 0.685480 0.699471 0.710640 0.718200 0.736893 0.759119 0.766551 0.772434 0.782277 0.795489 0.801315 0.817195 0.822599 0.825872 0.832987 0.848230 0.859733 0.865477 0.886607 0.907724 0.922288 0.958500 0.977241 0.995289 1.012718 1.026948 1.046285 1.065493 1.073518 1.094192 1.115138 1.133077 1.136643 1.143679 1.169909 1.177742 1.193472 1.200652 1.211542 1.217164 1.229866 1.233832 1.261001 1.274182 1.298838 1.300944 1.305493 1.320288 1.352774 1.388056 1.419785 1.469733 1.481314 1.507607 1.532039 1.581994 1.593600 1.603855 1.613581 1.634866 1.638189 1.650726 1.662838 1.673726 1.681150 1.687929 1.701528 1.716935 1.743341 1.753418 1.767655 1.783295 1.808620 1.812604 1.871076 1.891105 1.917092 1.945763 1.990880 2.046492 2.071279 2.083321 2.090278 2.104401 2.153009 2.160764 2.211199 2.224851 2.243885 2.286067 2.300069 2.411749 2.449800 2.455323 2.526601 2.559822 2.583653 2.610372 2.621239 2.644630 2.671049 2.673416 2.674278 2.693416 2.697029 2.745859 2.763993 2.804978 2.821390 2.831607 2.845376 2.862310 2.888218 2.902419 2.915895 2.953513 3.009333 3.033735 3.100859 3.196330 3.230528 3.348158 3.573644 3.727051 39.608005 136.956147 136.954086 28.754196 28.755666 28.754694 21.762024 15.742028 15.744227 15.748565 15.746371 15.745525 15.745071 21.654951 21.653273 20.541879 20.553044 20.553986 20.545618 20.549591 20.555139 1.437419 1.928068 1.937699 1.963041 2.299662 2.630627 3.337917 3.291373 1.799739 1.786100 3.135473 2.812220 2.140477 1.509468 1.643097 1.177735 1.416284 1.509120 1.879825 1.236722 1.371928 1.194833 1.965988 1.971999 1.680025 1.680085 1.930245 1.746349 1.783054 1.703098 2.168856 2.109291 2.057102 1.536594 2.243829 2.264261 2.189692 2.307185 2.411883 2.364423 2.119991 1.763866 2.482063 2.616299 1.417086 1.646275 2.763492 2.776213 1.691610 1.666483 0.814058 0.820619 0.876949 0.879244 0.820246 1.491947 0.904507 0.867682 1.091356 1.153671 1.132593 1.763687 1.690492 1.651309 1.593068 1.281837 1.545519 1.724669 1.425395 1.827605 1.467172 1.754396 1.580528 1.873920 1.985406 1.502077 1.461503 1.888836 1.781799 1.850829 1.806376 1.742791 1.958195 1.881521 1.981578 2.227805 2.359195 2.108891 2.246216 2.472263 2.380168 2.504034 2.312974 2.339655 2.644125 2.404424 2.466938 2.665052 2.663288 2.828183 2.827983 2.737413 3.015467 3.058468 2.733866 2.690234 2.593188 2.524525 2.742300 2.721480 2.718991 2.914850 2.747324 2.934258 2.845140 3.144478 3.529531 2.898723 2.971176 3.300783 3.319110 3.553026 3.167653 3.036445 3.320027 3.008086 3.461217 3.342497 2.954872 3.319461 3.508755 2.853511 2.918491 2.678954 2.583735 3.338126 2.800378 3.125196 2.753572 2.925451 3.013176 2.825569 3.011699 3.364413 2.829378 3.042147 3.300545 3.326450 2.746169 3.087543 3.131650 3.321549 3.665282 3.825981 2.987966 3.781689 2.648512 3.031603 3.107118 3.441181 3.486513 2.947556 2.978493 2.858181 3.151526 3.567362 3.155431 3.081038 3.090986 3.240729 3.101629 4.124053 2.916915 2.981709 3.165437 3.482625 3.195530 3.499291 3.447430 3.453482 3.426700 3.841293 3.495910 3.777321 4.113252 3.571050 3.943747 3.607151 3.671823 3.923895 4.101130 4.317615 4.320883 4.064228 4.230935 4.253635 4.292157 4.398697 4.402421 4.453455 4.402974 4.338179 4.503975 4.635436 4.554293 4.672686 4.736929 4.662107 4.689377 4.743454 4.801195 4.737180 4.532638 4.708510 4.970794 4.954222 5.177205 5.252502 5.224887 5.435208 5.743119 8.653700 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.460117 -101.457601 -19.151838 -19.140647 -19.137133 -14.395956 -10.275142 -10.263600 -10.259646 -10.247769 -10.238892 -10.232618 -9.436753 -9.431759 -7.198715 -7.194246 -7.193790 -7.192846 -7.191077 -7.188493 -2.683763 -1.696034 -1.685708 -1.672427 -0.982270 -0.962104 -0.909578 -0.899931 -0.894773 -0.811101 -0.787543 -0.778103 -0.764395 -0.668807 -0.644230 -0.579362 -0.545750 -0.518428 -0.497532 -0.486507 -0.483529 -0.461077 -0.429969 -0.429478 -0.427383 -0.411548 -0.409612 -0.406233 -0.390200 -0.377266 -0.369075 -0.346770 -0.340461 -0.336894 -0.318418 -0.313692 -0.307118 -0.302263 -0.298484 -0.290428 -0.285669 -0.188782 -0.105940 -0.084055 -0.062944 -0.038548 -0.034221 -0.006260 0.035697 0.043929 0.049977 0.066108 0.079570 0.089904 0.096341 0.101570 0.115856 0.120713 0.139796 0.160586 0.180815 0.199124 0.213467 0.243661 0.257960 0.260852 0.274535 0.323418 0.330577 0.338459 0.352496 0.367588 0.370217 0.381192 0.382594 0.391596 0.398357 0.410075 0.411875 0.432483 0.443725 0.458760 0.486881 0.496323 0.506547 0.516879 0.540539 0.559396 0.568247 0.598967 0.608695 0.617155 0.628786 0.644925 0.655575 0.664095 0.673034 0.685480 0.699471 0.710640 0.718200 0.736893 0.759119 0.766551 0.772434 0.782277 0.795489 0.801315 0.817195 0.822599 0.825872 0.832987 0.848230 0.859733 0.865477 0.886607 0.907724 0.922288 0.958500 0.977241 0.995289 1.012718 1.026948 1.046285 1.065493 1.073518 1.094192 1.115138 1.133077 1.136643 1.143679 1.169909 1.177742 1.193472 1.200652 1.211542 1.217164 1.229866 1.233832 1.261001 1.274182 1.298838 1.300944 1.305493 1.320288 1.352774 1.388056 1.419785 1.469733 1.481314 1.507607 1.532039 1.581994 1.593600 1.603855 1.613581 1.634866 1.638189 1.650726 1.662838 1.673726 1.681150 1.687929 1.701528 1.716935 1.743341 1.753418 1.767655 1.783295 1.808620 1.812604 1.871076 1.891105 1.917092 1.945763 1.990880 2.046492 2.071279 2.083321 2.090278 2.104401 2.153009 2.160764 2.211199 2.224851 2.243885 2.286067 2.300069 2.411749 2.449800 2.455323 2.526601 2.559822 2.583653 2.610372 2.621239 2.644630 2.671049 2.673416 2.674278 2.693416 2.697029 2.745859 2.763993 2.804978 2.821390 2.831607 2.845376 2.862310 2.888218 2.902419 2.915895 2.953513 3.009333 3.033735 3.100859 3.196330 3.230528 3.348158 3.573644 3.727051 39.608005 136.956147 136.954086 28.754196 28.755666 28.754694 21.762024 15.742028 15.744227 15.748565 15.746371 15.745525 15.745071 21.654951 21.653273 20.541879 20.553044 20.553986 20.545618 20.549591 20.555139 1.437419 1.928068 1.937699 1.963041 2.299662 2.630627 3.337917 3.291373 1.799739 1.786100 3.135473 2.812220 2.140477 1.509468 1.643097 1.177735 1.416284 1.509120 1.879825 1.236722 1.371928 1.194833 1.965988 1.971999 1.680025 1.680085 1.930245 1.746349 1.783054 1.703098 2.168856 2.109291 2.057102 1.536594 2.243829 2.264261 2.189692 2.307185 2.411883 2.364423 2.119991 1.763866 2.482063 2.616299 1.417086 1.646275 2.763492 2.776213 1.691610 1.666483 0.814058 0.820619 0.876949 0.879244 0.820246 1.491947 0.904507 0.867682 1.091356 1.153671 1.132593 1.763687 1.690492 1.651309 1.593068 1.281837 1.545519 1.724669 1.425395 1.827605 1.467172 1.754396 1.580528 1.873920 1.985406 1.502077 1.461503 1.888836 1.781799 1.850829 1.806376 1.742791 1.958195 1.881521 1.981578 2.227805 2.359195 2.108891 2.246216 2.472263 2.380168 2.504034 2.312974 2.339655 2.644125 2.404424 2.466938 2.665052 2.663288 2.828183 2.827983 2.737413 3.015467 3.058468 2.733866 2.690234 2.593188 2.524525 2.742300 2.721480 2.718991 2.914850 2.747324 2.934258 2.845140 3.144478 3.529531 2.898723 2.971176 3.300783 3.319110 3.553026 3.167653 3.036445 3.320027 3.008086 3.461217 3.342497 2.954872 3.319461 3.508755 2.853511 2.918491 2.678954 2.583735 3.338126 2.800378 3.125196 2.753572 2.925451 3.013176 2.825569 3.011699 3.364413 2.829378 3.042147 3.300545 3.326450 2.746169 3.087543 3.131650 3.321549 3.665282 3.825981 2.987966 3.781689 2.648512 3.031603 3.107118 3.441181 3.486513 2.947556 2.978493 2.858181 3.151526 3.567362 3.155431 3.081038 3.090986 3.240729 3.101629 4.124053 2.916915 2.981709 3.165437 3.482625 3.195530 3.499291 3.447430 3.453482 3.426700 3.841293 3.495910 3.777321 4.113252 3.571050 3.943747 3.607151 3.671823 3.923895 4.101130 4.317615 4.320883 4.064228 4.230935 4.253635 4.292157 4.398697 4.402421 4.453455 4.402974 4.338179 4.503975 4.635436 4.554293 4.672686 4.736929 4.662107 4.689377 4.743454 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C211-14 UVIQOSKI 2023-02-06T00:00:00.000 0 newer-ts-to-hydroxylamine-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.0919667 S2=0. S2-1=0. S2A=0. RMSD=1.377e-09 Dipole=-5.5519068,-1.2480447,0.287146 Quadrupole=12.4879889,-5.189657,-7.2983319,1.6763458,-0.3769794,-4.2042216 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.3431071209 0.327538581 -0.0066363816 0 -0.6160645695 1.6849207379 0.9644827101 0 2.4626470823 1.4024802423 0.6221766169 0 2.6765327662 -1.4565596583 -0.6649713175 0 -4.3322811943 -0.7087922487 0.6093095576 0 -3.1434889244 -1.3741992479 0.514414735 0 -2.0668777549 -0.8127127161 -0.2782788685 0 -2.2505471944 0.4965368567 -0.8856573302 0 -3.4837187829 1.1389806762 -0.7844858778 0 -4.5020367408 0.5430597884 -0.0525358468 0 -5.1606524965 -1.125655192 1.1856232171 0 -2.9838003743 -2.3349692674 1.0104402822 0 -1.4481413112 0.8663439705 -1.5273585265 0 -3.6428781501 2.1008068431 -1.2745105861 0 -5.4710730948 1.0445628171 0.0206931877 0 -0.9177399118 -1.3944291334 -0.4821731073 0 0.8552861646 0.9410702359 -1.5040248207 0 0.5011241774 -0.8967103783 1.321000226 0 -0.8406215829 -2.310694003 -0.0283974064 0 -0.1206732285 -0.4201879039 1.8954385364