Gaussian 16 GINC-IRENE3527 ZOUBRITL QHBOH-TS1 init DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 120.862 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;9/E:(8,9);/CRV:2.3,3.3,4.4,5.2,6.2;/rA:17nCC3HC3NN2N2B4H0HHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s8;s16;/rC:1.5853,-.0952,-.0478;-.2953,-1.6199,.6751;.3488,-2.3757,1.0911;-1.6577,-1.5087,.5735;.1934,-.4932,.0995;-.7751,.2942,-.3436;-1.8767,-.3265,-.0533;-3.052,-2.1944,.8871;-3.2614,-.5647,.0249;-3.8897,-1.1812,.3279;1.6053,.8169,-.6392;2.0208,.0892,.9338;2.1357,-.8823,-.5614;-3.4926,-2.2395,2.362;-4.4497,-2.2985,2.4089;-3.4174,-3.445,.066;-4.3719,-3.5444,.0411; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBOH-TS1.log NProcShared=64 Mem=60GB Chk=QHBOH-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 QHBOH-TS1 init DZ Add virtual bond connecting atoms H10 and H9 Dist= 1.76D+00. Add virtual bond connecting atoms H9 and N7 Dist= 2.66D+00. Add virtual bond connecting atoms H10 and B8 Dist= 2.70D+00. The following ModRedundant input section has been read: B 8 10 F B 9 10 F B 7 9 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4552 1.0872 1.0896 1.0892 1.0766 1.3707 1.3563 1.3559 1.5851 1.3245 1.2973 1.4072 1.4286 1.54 1.54 0.9309 0.96 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.5907 109.7155 109.4717 109.9188 109.9076 110.1935 132.8635 122.1105 105.026 105.3997 145.5366 109.0637 127.9435 120.1917 111.8601 105.1669 112.5474 89.1748 158.2777 97.5539 116.9919 117.0301 103.1762 103.1852 114.7708 142.5906 101.6169 109.5 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 8 174.715 -6.1376 -65.7293 113.4181 55.3106 -125.542 -179.9578 -0.0444 -0.0164 179.897 -0.8156 179.9785 179.2351 0.0292 -0.0012 179.9043 -179.9494 -0.0439 -179.8835 71.1149 -70.8592 0.0282 -108.9735 109.0524 -179.3053 -0.0298 0.0187 -179.7259 0.0953 179.8594 0.0145 120.098 -120.1124 155.0559 49.3463 -62.125 -155.2462 -49.5165 61.9495 -0.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00340 0.00483 0.00738 0.01234 0.01310 0.01678 0.01787 0.02395 0.03739 0.04881 0.05404 0.06386 0.07578 0.07893 0.11162 0.12883 0.14260 0.15964 0.16001 0.16010 0.16054 0.16101 0.16225 0.23840 0.24871 0.25695 0.28547 0.34276 0.34868 0.34922 0.35150 0.36103 0.36508 0.38647 0.43026 0.49849 0.55463 0.55616 0.56037 0.61016 0.65961 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.04603794e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.74527 2.05684 2.06201 2.06133 2.03732 2.59554 2.56701 2.56587 3.04046 2.51207 2.46228 2.65923 2.69969 2.65623 2.65648 1.75918 1.81222 1.81232 1.87699 1.92001 1.91553 1.91648 1.91665 1.91779 2.31894 2.12530 1.83895 1.83698 2.51590 1.93030 2.24008 2.09485 1.94820 1.83529 1.96537 1.56549 2.75233 1.64233 1.99827 1.99646 1.80409 1.80435 2.11859 2.42030 1.86635 1.96930 1.96971 3.06076 -0.09331 -1.13574 1.99338 0.97640 -2.17767 -3.14062 -0.00443 -0.00034 3.13584 -0.01200 3.14121 3.13072 0.00075 -0.00017 3.13992 -3.13838 0.00171 -3.13937 1.28157 -1.27721 -0.00335 -1.86559 1.85881 -3.13191 -0.00084 0.00061 -3.13702 0.00190 3.13984 0.00390 2.03502 -2.02537 -3.02067 1.50160 -0.50664 3.03901 -1.48372 0.52439 -0.00455 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00018 0.00136 -0.00042 -0.00011 0.00008 0.01279 0.02213 -0.00001 -0.00001 -0.01302 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00014 0.00001 -0.00061 0.00060 -0.00004 -0.00003 0.00007 0.00045 -0.00067 0.00219 -0.00152 -0.00136 0.00024 0.00026 0.00043 0.00042 -0.00024 0.00060 -0.00202 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00015 -0.00015 0.00001 0.00015 -0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00006 -0.00059 0.00067 -0.00007 0.00059 -0.00068 0.00008 0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00002 -0.00015 0.00006 0.00008 -0.00004 -0.00008 0.00008 -0.00000 -0.00000 0.00033 0.00030 -0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00011 0.00008 0.00003 -0.00023 0.00034 -0.00011 -0.00010 -0.00014 0.00024 -0.00040 0.00036 0.00015 -0.00050 0.00004 -0.00036 -0.00049 -0.00017 0.00012 0.00080 -0.00020 0.00012 0.00011 0.00023 0.00013 0.00020 0.00016 0.00023 0.00011 0.00018 -0.00011 0.00014 -0.00009 0.00016 0.00007 0.00001 0.00005 -0.00001 0.00016 0.00004 0.00000 -0.00012 -0.00019 0.00006 -0.00014 0.00007 0.00032 0.00012 0.00005 0.00010 -0.00017 0.00016 0.00028 -0.00003 0.00006 -0.00035 0.00054 -0.00045 -0.00029 -0.00074 -0.00069 -0.00074 -0.00044 -0.00024 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00013 -0.00006 -0.00001 0.00022 0.00005 -0.00009 0.00000 0.00000 -0.00033 -0.00033 0.00000 0.00003 -0.00000 -0.00005 -0.00000 0.00004 -0.00001 -0.00000 0.00002 0.00010 -0.00007 -0.00003 0.00016 -0.00006 -0.00010 0.00002 0.00015 -0.00017 0.00031 -0.00027 -0.00000 0.00027 0.00007 0.00029 0.00047 0.00015 -0.00012 -0.00076 0.00021 -0.00017 -0.00010 -0.00022 0.00044 0.00045 0.00040 0.00041 0.00045 0.00046 0.00009 -0.00006 -0.00002 -0.00018 -0.00002 -0.00003 0.00008 0.00007 -0.00003 0.00004 0.00006 0.00014 0.00011 -0.00015 0.00011 -0.00005 -0.00031 -0.00005 -0.00010 -0.00009 0.00008 -0.00011 -0.00036 -0.00018 -0.00012 0.00024 -0.00061 0.00018 -0.00007 0.00039 0.00007 0.00024 -0.00008 0.00035 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00007 0.00018 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00028 -0.00021 -0.00007 0.00001 0.00007 -0.00009 0.00009 0.00014 -0.00023 0.00012 -0.00007 -0.00002 -0.00003 0.00000 0.00004 -0.00000 -0.00005 0.00000 0.00001 0.00057 0.00065 0.00056 0.00064 0.00056 0.00064 -0.00001 0.00008 -0.00011 -0.00002 0.00005 -0.00002 0.00014 0.00007 0.00013 0.00008 0.00007 0.00001 -0.00008 -0.00009 -0.00003 0.00002 0.00001 0.00007 -0.00005 0.00001 -0.00009 0.00005 -0.00009 -0.00022 -0.00006 -0.00010 -0.00007 -0.00026 -0.00036 -0.00036 -0.00062 -0.00049 -0.00051 0.00011 2.74525 2.05684 2.06201 2.06133 2.03733 2.59552 2.56701 2.56593 3.04063 2.51204 2.46226 2.65923 2.69969 2.65623 2.65645 1.75918 1.81223 1.81232 1.87698 1.91998 1.91554 1.91649 1.91666 1.91780 2.31892 2.12531 1.83895 1.83690 2.51618 1.93010 2.24001 2.09486 1.94826 1.83520 1.96545 1.56563 2.75210 1.64245 1.99819 1.99644 1.80406 1.80435 2.11863 2.42030 1.86630 1.96930 1.96972 3.06133 -0.09266 -1.13518 1.99402 0.97696 -2.17703 -3.14063 -0.00435 -0.00046 3.13583 -0.01195 3.14119 3.13086 0.00082 -0.00004 3.14000 -3.13831 0.00173 -3.13945 1.28148 -1.27724 -0.00333 -1.86558 1.85888 -3.13197 -0.00083 0.00053 -3.13697 0.00181 3.13963 0.00385 2.03492 -2.02544 -3.02093 1.50124 -0.50700 3.03839 -1.48421 0.52388 -0.00444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.001076 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.087422e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4527 1.0884 1.0912 1.0908 1.0781 1.3735 1.3584 1.3578 1.6089 1.3293 1.303 1.4072 1.4286 1.4056 1.4057 0.9309 0.959 0.959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0014|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0128|-DE/DX = 0.0221|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.013|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.5434 110.0083 109.7518 109.8063 109.8161 109.8812 132.8652 121.7709 105.3638 105.251 144.1503 110.5982 128.3473 120.0259 111.6235 105.1544 112.6073 89.6959 157.6967 94.0987 114.4923 114.3887 103.3669 103.3818 121.3861 138.6728 106.9338 112.8326 112.8559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0022|-DE/DX = -0.0015|-DE/DX = -0.0014|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.002|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 175.3684 -5.3464 -65.0731 114.2121 55.9437 -124.7711 -179.9443 -0.2539 -0.0197 179.6707 -0.6878 179.9779 179.3772 0.043 -0.0096 179.9044 -179.8159 0.0981 -179.8726 73.4285 -73.1789 -0.1917 -106.8907 106.5019 -179.4453 -0.0484 0.0352 -179.7382 0.1088 179.8996 0.2237 116.5981 -116.0452 -173.0714 86.0351 -29.0285 174.1225 -85.0107 30.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0001 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ 1.99621 0.66096 0.60722 0.74989 0.75477 0.57146 0.15284 0.34901 0.35480 0.00709 0.00910 0.00655 0.01138 0.00772 1.99611 0.68304 0.75951 0.67413 0.63875 0.43212 0.20956 0.19882 0.36360 0.00516 0.00942 0.00780 0.01144 0.01550 0.52434 0.27654 0.00352 0.00531 0.00375 1.99671 0.68709 0.79317 0.67233 0.59079 0.49630 0.16394 0.14189 0.30067 0.00596 0.00686 0.00906 0.01581 0.00918 1.99700 0.78747 0.81366 0.82428 0.86578 0.72708 0.30824 0.34530 0.50396 0.00976 0.01093 0.00890 0.01748 0.01721 1.99731 0.84003 0.68888 0.87172 0.76499 0.83168 0.15118 0.40710 0.43764 0.00879 0.01673 0.00932 0.01181 0.02445 1.99733 0.80924 0.86295 0.79660 0.76173 0.84150 0.39858 0.35615 0.48520 0.00822 0.00969 0.00777 0.01623 0.01377 1.99578 0.52785 0.48928 0.44874 0.49661 0.06212 0.16864 0.12731 0.08117 0.03977 0.02451 0.03923 0.02091 0.02020 0.41053 0.31383 0.01613 0.00828 0.00291 0.55581 0.62239 0.00453 0.00254 0.00118 0.52282 0.27953 0.00140 0.00592 0.00377 0.52601 0.28570 0.00236 0.00242 0.00618 0.52603 0.28775 0.00285 0.00465 0.00348 1.99701 0.89252 0.93392 1.03303 0.97630 0.89107 0.56262 0.67295 0.56635 0.00593 0.00175 0.00240 0.00148 0.00448 0.49660 0.14484 0.01783 0.01342 0.00951 1.99701 0.89252 0.93273 0.96231 1.04817 0.89121 0.56408 0.55787 0.68001 0.00312 0.00332 0.00382 0.00303 0.00274 0.49659 0.14477 0.01799 0.01228 0.01050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.238993 -0.004951 0.186532 0.110239 -0.237037 -0.061621 -0.364958 0.457882 0.248315 -0.186459 0.186566 0.177330 0.175231 -0.541805 0.317791 -0.541935 0.317874 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.404782 -0.384541 -0.368605 -0.344153 -0.336597 0.059770 0.115528 0.140826 0.168649 0.183455 2.344195 1.688405 2.346506 1.416116 1.936240 2.025044 1.646536 1.587236 1.204861 0.984196 4.557378457569D+02 3.3682 -1.1470 0.7177 3.6298 -40.0145 -49.9483 -56.1504 5.2135 -2.5833 -3.8335 8.6899 -1.2439 -7.4460 5.2135 -2.5833 -3.8335 156.2539 177.9245 -77.3853 49.0281 7.2331 1.1821 82.8528 65.0477 -3.8724 18.9556 -1244.4103 -861.5242 -310.9763 -147.5814 47.1754 -372.1901 85.5256 212.6635 159.0367 -205.5145 -312.5035 -188.7763 -63.1157 -15.0577 -151.1576 0 -458.5381549 4.169E-9 0.006473 6.4607209,-0.9248017,-5.5359192,3.8760855,-1.9206075,-2.8501238 C01 [X(C3H8B1N3O2)] 1.3251365 -0.4512831 0.2823716 0.000000866 -0.000010551 0.000004774 -0.000001601 0.000033821 0.000023022 0.000002740 -0.000001334 0.000001743 0.000063993 -0.000048300 0.000006008 -0.000012907 0.000009452 -0.000007641 -0.000026741 -0.000011375 -0.000023598 0.011779110 0.001622580 -0.000419263 0.012526208 -0.017463019 0.009609298 -0.020213663 -0.010356173 0.004816894 -0.004088617 0.026241581 -0.014014804 0.000000096 0.000006312 0.000009881 -0.000000878 -0.000009875 0.000002462 -0.000000925 0.000003556 -0.000007179 -0.000007579 -0.000014243 -0.000016624 -0.000000651 -0.000004312 0.000001632 -0.000029326 0.000000303 0.000014805 0.000009875 0.000001575 -0.000001411 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;9/E:(8,9);/CRV:2.3,3.3,4.4,5.2,6.2;/rA:17nCC3HC3NN2N2B4H0HHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s8;s16;/rC:1.5846,-.1335,-.0303;-.3488,-1.6067,.6737;.2712,-2.3776,1.1023;-1.7092,-1.462,.5518;.184,-.4958,.1017;-.76,.318,-.3605;-1.8866,-.2752,-.0835;-3.1276,-2.1535,.8658;-3.2801,-.4645,-.032;-3.8888,-1.0948,.2821;1.6327,.7833,-.615;2.0216,.0335,.9556;2.1244,-.9292,-.5453;-3.5063,-2.1182,2.219;-4.2998,-2.6266,2.3967;-3.428,-3.2583,.0501;-4.2334,-3.7076,.3132; Gaussian 16 GINC-IRENE3527 ZOUBRITL QHBOH-TS1 DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;9/E:(8,9);/CRV:2.3,3.3,4.4,5.2,6.2;/rA:17nCC3HC3NN2N2B4H0HHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s8;s16;/rC:1.5846,-.1335,-.0303;-.3488,-1.6067,.6737;.2712,-2.3776,1.1023;-1.7092,-1.462,.5518;.184,-.4958,.1017;-.76,.318,-.3605;-1.8866,-.2752,-.0835;-3.1276,-2.1535,.8658;-3.2801,-.4645,-.032;-3.8888,-1.0948,.2821;1.6327,.7833,-.615;2.0216,.0335,.9556;2.1244,-.9292,-.5453;-3.5063,-2.1182,2.219;-4.2998,-2.6266,2.3967;-3.428,-3.2582,.0501;-4.2334,-3.7076,.3132; NProcShared=64 Mem=60GB OldChk=QHBOH-TS1_init_DZ.chk Chk=QHBOH-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 QHBOH-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBOH-TS1_DZ.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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4527 1.0884 1.0912 1.0908 1.0781 1.3735 1.3584 1.3578 1.6089 1.3293 1.303 1.4072 1.4286 1.4056 1.4057 0.9309 0.959 0.959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.5434 110.0083 109.7518 109.8063 109.8161 109.8812 132.8652 121.7709 105.3638 105.251 144.1503 110.5982 128.3473 120.0259 111.6235 105.1544 112.6073 89.6959 157.6967 94.0987 114.4923 114.3887 103.3669 103.3818 121.3861 138.6728 106.9338 112.8326 112.8559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 8 175.3684 -5.3464 -65.0731 114.2121 55.9437 -124.7711 -179.9443 -0.2539 -0.0197 179.6707 -0.6878 179.9779 179.3772 0.043 -0.0096 179.9044 -179.8159 0.0981 -179.8726 73.4285 -73.1789 -0.1917 -106.8907 106.5019 -179.4453 -0.0484 0.0352 -179.7382 0.1088 179.8996 0.2237 116.5981 -116.0452 -173.0714 86.0351 -29.0285 174.1225 -85.0107 30.0454 -0.2607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04366 0.00104 0.00163 0.00232 0.00424 0.00555 0.00848 0.00988 0.01596 0.02398 0.03421 0.03905 0.05251 0.05517 0.06138 0.06165 0.06976 0.08467 0.08949 0.10353 0.10511 0.12336 0.13149 0.13684 0.14525 0.14989 0.18175 0.19879 0.21515 0.23006 0.25830 0.33185 0.33792 0.35083 0.35384 0.36222 0.37973 0.38707 0.40509 0.40612 0.47031 0.51723 0.56412 0.56538 0.58610 8.781395722e-09 -2.03050162e-08 Linear search 1 2 0.00022418 0.00000005 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.74875 2.05637 2.06117 2.06080 2.03698 2.59873 2.57158 2.55373 3.06915 2.50296 2.46300 2.31535 2.86555 2.66684 2.66704 2.07031 1.81188 1.81200 1.87840 1.91529 1.91251 1.91857 1.91872 1.91991 2.31609 2.12176 1.84534 1.81308 2.55781 1.91230 2.23587 2.09159 1.95570 1.81206 1.99860 1.71110 2.57348 1.60712 1.97324 1.97278 1.85946 1.85962 2.11125 2.35793 1.83633 1.95677 1.95703 3.08943 -0.05992 -1.10639 2.02744 1.00347 -2.14588 -3.14102 -0.00313 -0.00035 3.13754 -0.00760 3.14125 3.13478 0.00045 0.00017 3.14038 -3.13927 0.00095 -3.13962 1.24169 -1.23765 -0.00184 -1.90371 1.90013 -3.13535 -0.00034 0.00010 -3.13895 0.00104 3.14030 0.00211 2.00595 -2.00127 -3.07946 1.46455 -0.65860 3.08235 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2.59873 2.57158 2.55372 3.06914 2.50295 2.46299 2.31511 2.86590 2.66683 2.66703 2.07084 1.81188 1.81200 1.87840 1.91528 1.91251 1.91858 1.91873 1.91991 2.31609 2.12175 1.84535 1.81305 2.55778 1.91235 2.23587 2.09159 1.95571 1.81204 1.99863 1.71136 2.57319 1.60707 1.97323 1.97276 1.85952 1.85968 2.11123 2.35765 1.83635 1.95679 1.95704 3.08975 -0.05953 -1.10607 2.02784 1.00378 -2.14550 -3.14103 -0.00314 -0.00038 3.13750 -0.00755 3.14124 3.13486 0.00046 0.00020 3.14030 -3.13922 0.00087 -3.13957 1.24170 -1.23756 -0.00180 -1.90371 1.90021 -3.13540 -0.00034 0.00007 -3.13876 0.00117 3.14023 0.00213 2.00595 -2.00122 -3.07956 1.46449 -0.65878 3.08160 -1.46254 0.66065 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000834 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.761865e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4546 1.0882 1.0907 1.0905 1.0779 1.3752 1.3608 1.3514 1.6241 1.3245 1.3034 1.2252 1.5164 1.4112 1.4113 1.0956 0.9588 0.9589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.6241 109.738 109.5788 109.9261 109.9346 110.0027 132.702 121.5677 105.7302 103.8817 146.5515 109.5665 128.1062 119.8393 112.0533 103.8235 114.5113 98.0389 147.4497 92.0811 113.0582 113.0321 106.5393 106.5485 120.9658 135.0993 105.2139 112.1147 112.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 177.0113 -3.4332 -63.3916 116.164 57.4944 -122.9501 -179.9674 -0.1792 -0.0202 179.768 -0.4356 179.9803 179.6099 0.0258 0.0095 179.9304 -179.8667 0.0542 -179.887 71.1435 -70.9122 -0.1052 -109.0746 108.8696 -179.6424 -0.0197 0.0058 -179.8486 0.0595 179.9258 0.1209 114.9322 -114.6645 -176.4402 83.9126 -37.7352 176.6055 -83.7527 37.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0.000000 2.530690 0.000000 2.836155 1.078105 0.000000 3.599064 1.373503 2.250222 0.000000 1.452735 1.358402 2.133016 2.172654 0.000000 2.410444 2.223342 3.235620 2.213950 1.329331 0.000000 3.474540 2.170544 3.237661 1.357798 2.090573 1.302982 0.000000 5.204708 2.838603 3.414439 1.608940 3.781377 3.635609 2.443246 0.000000 4.875957 3.224161 4.190289 1.950271 3.466821 2.659093 1.407206 1.918924 0.000000 5.566006 3.598199 4.429917 2.226703 4.120600 3.492606 2.194154 1.428615 0.930917 0.000000 1.088431 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0.50396 0.00976 0.01093 0.00890 0.01748 0.01721 1.99731 0.84003 0.68888 0.87172 0.76499 0.83168 0.15118 0.40710 0.43764 0.00879 0.01673 0.00932 0.01181 0.02445 1.99733 0.80924 0.86295 0.79660 0.76173 0.84150 0.39858 0.35615 0.48520 0.00822 0.00969 0.00777 0.01623 0.01377 1.99578 0.52785 0.48928 0.44874 0.49661 0.06212 0.16864 0.12731 0.08117 0.03977 0.02451 0.03923 0.02091 0.02020 0.41053 0.31383 0.01613 0.00828 0.00291 0.55581 0.62239 0.00453 0.00254 0.00118 0.52282 0.27953 0.00140 0.00592 0.00377 0.52601 0.28570 0.00236 0.00242 0.00618 0.52603 0.28775 0.00285 0.00465 0.00348 1.99701 0.89252 0.93392 1.03303 0.97630 0.89107 0.56262 0.67295 0.56635 0.00593 0.00175 0.00240 0.00148 0.00448 0.49660 0.14484 0.01783 0.01342 0.00951 1.99701 0.89252 0.93273 0.96231 1.04817 0.89121 0.56408 0.55787 0.68001 0.00312 0.00332 0.00382 0.00303 0.00274 0.49659 0.14477 0.01799 0.01228 0.01050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.238993 -0.004951 0.186532 0.110239 -0.237037 -0.061621 -0.364958 0.457882 0.248315 -0.186459 0.186566 0.177330 0.175231 -0.541805 0.317791 -0.541935 0.317874 -0.00000 3.3682 -1.1470 0.7177 3.6298 -40.0145 -49.9483 -56.1504 5.2135 -2.5833 -3.8335 8.6899 -1.2439 -7.4460 5.2135 -2.5833 -3.8335 156.2539 177.9245 -77.3853 49.0281 7.2331 1.1821 82.8528 65.0477 -3.8724 18.9556 -1244.4103 -861.5242 -310.9764 -147.5814 47.1754 -372.1902 85.5256 212.6635 159.0367 -205.5145 -312.5035 -188.7764 -63.1157 -15.0577 -151.1577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=258355316. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 8.31D-15 1.85D-09 XBig12= 6.92D-02 8.64D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.31D-15 1.85D-09 XBig12= 9.19D-03 2.87D-02. 48 vectors produced by pass 2 Test12= 8.31D-15 1.85D-09 XBig12= 1.73D-04 2.78D-03. 48 vectors produced by pass 3 Test12= 8.31D-15 1.85D-09 XBig12= 1.28D-06 2.30D-04. 48 vectors produced by pass 4 Test12= 8.31D-15 1.85D-09 XBig12= 8.22D-09 1.60D-05. 48 vectors produced by pass 5 Test12= 8.31D-15 1.85D-09 XBig12= 4.06D-11 9.57D-07. 42 vectors produced by pass 6 Test12= 8.31D-15 1.85D-09 XBig12= 1.61D-13 5.08D-08. 9 vectors produced by pass 7 Test12= 8.31D-15 1.85D-09 XBig12= 5.71D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 339 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 92.709 7.363 82.504 -2.350 -16.723 59.187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 6 7 7 7 5 1 1 1 1 1 8 1 8 1 0.000000874 -0.000010549 0.000004776 -0.000001584 0.000033785 0.000023040 0.000002748 -0.000001347 0.000001750 0.000063938 -0.000048313 0.000006014 -0.000012909 0.000009516 -0.000007679 -0.000026778 -0.000011404 -0.000023569 0.011779165 0.001622620 -0.000419294 0.012526206 -0.017463027 0.009609306 -0.020213662 -0.010356176 0.004816895 -0.004088615 0.026241580 -0.014014803 0.000000094 0.000006305 0.000009882 -0.000000878 -0.000009873 0.000002464 -0.000000925 0.000003552 -0.000007178 -0.000007575 -0.000014247 -0.000016639 -0.000000651 -0.000004311 0.000001632 -0.000029320 0.000000317 0.000014812 0.000009871 0.000001572 -0.000001409 0.026241580 0.006472519 8 -458.535639024 PT36259.300S 2021-04-17T19:04:44.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 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0.00146 0.00323 -0.00764 0.00619 0.00316 0.00659 -0.00023 -0.00078 -0.00523 -0.00076 0.00100 0.00296 -0.00073 0.00126 0.00261 0.00290 -0.00211 0.00088 -0.00452 -0.00028 -0.00100 0.01011 0.00140 -0.00083 -0.00432 -0.00853 0.00313 0.00388 0.00426 0.00021 -0.00616 0.00477 0.00201 -0.00325 0.04547 0.05585 -0.00196 0.03447 -0.01622 -0.00251 -0.05089 0.00710 -0.06244 0.04495 0.01928 0.02178 -0.01022 0.02089 0.00110 -0.02004 -0.16138 -0.14399 -0.72782 0.56361 -0.00096 -0.00160 0.00521 0.00479 0.00415 -0.00011 0.00076 -0.00122 0.00366 -0.00234 0.00594 0.01035 -0.00377 -0.00291 -0.00780 -0.00057 0.00276 0.00240 -0.00142 0.00209 0.00105 0.00403 0.01031 0.00739 0.00447 0.00036 0.00098 -0.00399 -0.00293 0.00242 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66137 0.60427 0.75093 0.75693 0.57501 0.15028 0.34931 0.35541 0.00708 0.00903 0.00640 0.01137 0.00759 1.99611 0.68388 0.76098 0.67156 0.63913 0.43720 0.21435 0.19514 0.36002 0.00518 0.00909 0.00787 0.01163 0.01520 0.52364 0.26915 0.00362 0.00523 0.00373 1.99669 0.69191 0.79896 0.66701 0.57741 0.50981 0.15114 0.13845 0.28506 0.00622 0.00679 0.00966 0.01682 0.00828 1.99700 0.78848 0.81543 0.82459 0.86151 0.72730 0.30717 0.34506 0.49941 0.00995 0.01124 0.00892 0.01748 0.01740 1.99729 0.84001 0.68311 0.87497 0.77021 0.83201 0.14182 0.39906 0.43162 0.00894 0.01690 0.00954 0.01132 0.02455 1.99716 0.80567 0.85436 0.81079 0.79506 0.79667 0.37195 0.35700 0.49624 0.00852 0.00927 0.00773 0.01733 0.01424 1.99574 0.51780 0.46623 0.45113 0.49281 0.08828 0.17814 0.12698 0.07931 0.04003 0.02128 0.03833 0.02145 0.01814 0.40323 0.27397 0.02313 0.00646 0.00322 0.52478 0.77098 0.00329 0.00154 0.00077 0.52258 0.27565 0.00139 0.00606 0.00366 0.52531 0.28069 0.00241 0.00237 0.00620 0.52534 0.28213 0.00284 0.00455 0.00361 1.99700 0.89210 0.92059 1.04717 0.97485 0.89142 0.55232 0.69082 0.57027 0.00589 0.00174 0.00231 0.00199 0.00392 0.49723 0.14742 0.01843 0.01294 0.00949 1.99700 0.89210 0.92216 0.96655 1.05385 0.89147 0.55723 0.56541 0.69079 0.00306 0.00292 0.00355 0.00364 0.00268 0.49719 0.14742 0.01843 0.01193 0.01050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.241195 -0.007345 0.194629 0.135778 -0.230947 -0.041336 -0.341994 0.464352 0.289988 -0.301364 0.190668 0.183019 0.181530 -0.552389 0.314492 -0.552424 0.314536 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.400370 -0.397896 -0.356797 -0.353298 -0.311936 0.045665 0.107463 0.149366 0.174604 0.180489 1.840667 2.169521 1.998240 1.791180 1.669672 2.063010 1.625311 1.586536 1.116888 1.084413 4.556584333022D+02 4.8946 -0.0451 0.2049 4.8991 -46.9589 -52.6428 -56.6169 1.0820 -0.9368 -2.8024 5.1139 -0.5699 -4.5440 1.0820 -0.9368 -2.8024 190.2564 191.7397 -80.9331 59.6209 22.4055 -4.2063 85.5647 68.4093 -8.1941 15.2398 -1383.9334 -925.9830 -321.8673 -205.3034 65.3048 -415.1574 103.6800 222.7601 170.6030 -241.1293 -319.2768 -201.4602 -50.1196 -0.7709 -161.9365 0 -458.535639 3.748E-9 7.348E-6 3.8020851,-0.4237227,-3.3783624,0.804417,-0.6964664,-2.0835137 C01 [X(C3H8B1N3O2)] 1.9256877 -0.0177313 0.080623 0.000000262 0.000000824 0.000001067 0.000000208 0.000000095 0.000003959 -0.000000634 0.000002369 0.000005667 -0.000000233 -0.000007081 0.000000527 -0.000001820 -0.000002782 0.000000377 0.000000492 -0.000001578 -0.000002653 0.000023286 0.000000072 0.000000982 0.000016262 -0.000015680 0.000007586 -0.000024264 0.000002597 -0.000012203 -0.000010291 0.000015812 -0.000012936 0.000001762 -0.000001760 -0.000000720 -0.000001183 0.000002510 0.000002759 0.000001279 -0.000002273 0.000005990 -0.000005696 0.000005766 -0.000005532 -0.000001456 0.000001616 -0.000001181 -0.000000126 0.000004905 0.000001953 0.000002153 -0.000005413 0.000004356 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;10/E:(8,9);/CRV:2.3,3.3,6.2;/rA:17nCC3HC3NN2NBHH0HHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;;s1;s1;s1;s8;s14;s8;s16;/rC:1.5644,-.1222,-.0375;-.3457,-1.6194,.684;.2921,-2.3768,1.1101;-1.7116,-1.5043,.5736;.1669,-.4997,.1049;-.7823,.301,-.3557;-1.8872,-.3246,-.0616;-3.1573,-2.179,.8776;-3.1117,-.3328,-.1028;-3.895,-1.0203,.2352;1.5984,.81,-.5979;2.0099,.02,.9479;2.1001,-.9019,-.5801;-3.498,-2.1624,2.247;-4.3275,-2.6119,2.4181;-3.4165,-3.313,.0785;-4.2492,-3.7314,.3043; Gaussian 16 GINC-IRENE3527 ZOUBRITL QHBOH-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;10/E:(8,9);/CRV:2.3,3.3,6.2;/rA:17nCC3HC3NN2NBHH0HHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;;s1;s1;s1;s8;s14;s8;s16;/rC:1.5644,-.1222,-.0375;-.3457,-1.6194,.684;.2921,-2.3768,1.1101;-1.7116,-1.5043,.5736;.1669,-.4997,.1049;-.7823,.301,-.3557;-1.8872,-.3246,-.0616;-3.1573,-2.179,.8776;-3.1117,-.3328,-.1028;-3.895,-1.0203,.2352;1.5984,.81,-.5979;2.0099,.02,.9479;2.1001,-.9019,-.5801;-3.498,-2.1624,2.247;-4.3275,-2.6119,2.4181;-3.4165,-3.313,.0785;-4.2492,-3.7314,.3043; QHBOH-TS1 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4546 1.0882 1.0907 1.0905 1.0779 1.3752 1.3608 1.3514 1.6241 1.3245 1.3034 1.2252 1.5164 1.4112 1.4113 1.0956 0.9588 0.9589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.6241 109.738 109.5788 109.9261 109.9346 110.0027 132.702 121.5677 105.7302 103.8817 146.5515 109.5665 128.1062 119.8393 112.0533 103.8235 114.5113 98.0389 147.4497 92.0811 113.0582 113.0321 106.5393 106.5485 120.9658 135.0993 105.2139 112.1147 112.1297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 8 177.0113 -3.4332 -63.3916 116.164 57.4944 -122.9501 -179.9674 -0.1792 -0.0202 179.768 -0.4356 179.9803 179.6099 0.0258 0.0095 179.9304 -179.8667 0.0542 -179.887 71.1435 -70.9122 -0.1052 -109.0746 108.8696 -179.6424 -0.0197 0.0058 -179.8486 0.0595 179.9258 0.1209 114.9322 -114.6645 -176.4402 83.9126 -37.7352 176.6055 -83.7527 37.8907 -0.1418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04833 0.00009 0.00060 0.00296 0.00359 0.00470 0.01004 0.01139 0.01657 0.02824 0.02973 0.05164 0.05487 0.05491 0.06121 0.06136 0.06484 0.08258 0.10335 0.10455 0.10571 0.12028 0.12402 0.13713 0.15015 0.15114 0.18208 0.19963 0.20536 0.23461 0.26492 0.32581 0.33348 0.35222 0.35476 0.36294 0.37719 0.38714 0.39276 0.40636 0.48460 0.51351 0.56460 0.56583 0.58899 R16 R12 R13 A19 A26 1 -0.63432 0.54937 0.31467 0.20860 0.16214 A18 D39 D36 A11 D21 Angle between quadratic step and forces= 86.23 degrees. 1 2 3 0.00173388 0.00000352 0.00000000 0.00000341 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.74875 2.05637 2.06117 2.06080 2.03698 2.59873 2.57158 2.55373 3.06915 2.50296 2.46300 2.31535 2.86555 2.66684 2.66704 2.07031 1.81188 1.81200 1.87840 1.91529 1.91251 1.91857 1.91872 1.91991 2.31609 2.12176 1.84534 1.81308 2.55781 1.91230 2.23587 2.09159 1.95570 1.81206 1.99860 1.71110 2.57348 1.60712 1.97324 1.97278 1.85946 1.85962 2.11125 2.35793 1.83633 1.95677 1.95703 3.08943 -0.05992 -1.10639 2.02744 1.00347 -2.14588 -3.14102 -0.00313 -0.00035 3.13754 -0.00760 3.14125 3.13478 0.00045 0.00017 3.14038 -3.13927 0.00095 -3.13962 1.24169 -1.23765 -0.00184 -1.90371 1.90013 -3.13535 -0.00034 0.00010 -3.13895 0.00104 3.14030 0.00211 2.00595 -2.00127 -3.07946 1.46455 -0.65860 3.08235 -1.46176 0.66132 -0.00247 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00021 0.00034 -0.00001 -0.00002 0.00051 -0.00000 -0.00000 0.00004 0.00011 -0.00014 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00020 -0.00023 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00021 -0.00002 0.00001 0.00000 -0.00485 -0.00554 -0.00476 -0.00545 -0.00477 -0.00546 0.00005 -0.00006 -0.00004 -0.00014 -0.00067 -0.00002 -0.00060 0.00005 0.00002 -0.00013 0.00008 -0.00007 0.00013 0.00012 0.00016 0.00003 0.00001 0.00005 0.00055 -0.00004 0.00001 0.00027 0.00012 -0.00012 0.00003 0.00001 0.00002 -0.00019 -0.00016 -0.00022 -0.00134 -0.00136 -0.00130 -0.00011 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00021 0.00034 -0.00001 -0.00002 0.00051 -0.00000 -0.00000 0.00004 0.00011 -0.00014 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00020 -0.00023 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00021 -0.00002 0.00001 0.00000 -0.00485 -0.00554 -0.00476 -0.00545 -0.00477 -0.00546 0.00005 -0.00006 -0.00004 -0.00014 -0.00067 -0.00002 -0.00060 0.00005 0.00002 -0.00013 0.00008 -0.00007 0.00013 0.00012 0.00016 0.00003 0.00001 0.00005 0.00055 -0.00004 0.00001 0.00027 0.00012 -0.00012 0.00003 0.00001 0.00002 -0.00019 -0.00016 -0.00022 -0.00134 -0.00136 -0.00130 -0.00011 2.74876 2.05637 2.06119 2.06078 2.03698 2.59873 2.57158 2.55371 3.06915 2.50295 2.46300 2.31513 2.86589 2.66683 2.66702 2.07081 1.81188 1.81200 1.87843 1.91540 1.91237 1.91858 1.91871 1.91992 2.31609 2.12175 1.84534 1.81306 2.55776 1.91236 2.23587 2.09158 1.95571 1.81204 1.99863 1.71131 2.57325 1.60708 1.97322 1.97279 1.85949 1.85966 2.11123 2.35772 1.83631 1.95679 1.95704 3.08458 -0.06546 -1.11116 2.02199 0.99869 -2.15135 -3.14098 -0.00318 -0.00039 3.13741 -0.00827 3.14122 3.13419 0.00050 0.00018 3.14025 -3.13919 0.00088 -3.13949 1.24181 -1.23749 -0.00181 -1.90370 1.90019 -3.13480 -0.00038 0.00011 -3.13868 0.00116 3.14018 0.00214 2.00595 -2.00125 -3.07966 1.46439 -0.65883 3.08101 -1.46312 0.66002 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.008197 0.001734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551817e-08 0.000000 2.531940 0.000000 2.831828 1.077925 0.000000 3.607754 1.375186 2.250260 0.000000 1.454577 1.360823 2.132977 2.181209 0.000000 2.405693 2.227032 3.236292 2.233027 1.324510 0.000000 3.457673 2.146875 3.214670 1.351373 2.068338 1.303361 0.000000 5.230940 2.873337 3.462894 1.624126 3.803637 3.648583 2.435996 0.000000 4.681366 3.150505 4.151526 1.946919 3.289488 2.427361 1.225229 2.090832 0.000000 5.539474 3.627394 4.487434 2.261873 4.097183 3.432733 2.145468 1.516381 1.095558 0.000000 1.088185 3.365227 3.844419 4.205290 2.063595 2.446515 3.704669 5.807588 4.872033 5.849872 0.000000 1.090726 2.882006 2.953288 4.038915 2.092150 3.094249 4.040461 5.616090 5.240182 6.037976 1.784054 0.000000 1.090530 2.845067 2.881142 4.027739 2.090017 3.131382 4.062144 5.603238 5.264502 6.051405 1.783986 1.786810 0.000000 5.916925 3.560236 3.962754 2.534713 4.559052 4.496407 3.361849 1.411231 3.003048 2.347203 6.549993 6.065290 6.396893 0.000000 6.851512 4.454995 4.806913 3.386999 5.478295 5.361641 4.163593 1.982338 3.609306 2.735915 7.478084 7.017882 7.295666 0.958808 0.000000 5.916442 3.558771 3.961587 2.534420 4.555915 4.493201 3.359933 1.411338 3.001232 2.347428 6.527320 6.427314 6.056389 2.456223 2.606737 0.000000 6.851376 4.454462 4.807037 3.387021 5.475925 5.358663 4.161622 1.982647 3.606889 2.735042 7.458723 7.325526 7.007261 2.607701 2.393195 0.958871 0.000000 4.2214297 0.8641091 0.8435839 1 -458.535639024 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=258355316. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.31D-15 1.85D-09 XBig12= 3.64D+01 2.39D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.31D-15 1.85D-09 XBig12= 5.70D+00 4.37D-01. 51 vectors produced by pass 2 Test12= 8.31D-15 1.85D-09 XBig12= 9.47D-02 5.92D-02. 51 vectors produced by pass 3 Test12= 8.31D-15 1.85D-09 XBig12= 1.12D-03 5.82D-03. 51 vectors produced by pass 4 Test12= 8.31D-15 1.85D-09 XBig12= 8.86D-06 4.17D-04. 51 vectors produced by pass 5 Test12= 8.31D-15 1.85D-09 XBig12= 3.42D-08 2.68D-05. 43 vectors produced by pass 6 Test12= 8.31D-15 1.85D-09 XBig12= 1.50D-10 1.55D-06. 6 vectors produced by pass 7 Test12= 8.31D-15 1.85D-09 XBig12= 5.65D-13 9.83D-08. 3 vectors produced by pass 8 Test12= 8.31D-15 1.85D-09 XBig12= 2.01D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 358 with 54 vectors. Isotropic polarizability for W= 0.000000 77.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.400370 -0.397896 -0.356797 -0.353298 -0.311936 0.045665 0.107463 0.149366 0.174604 0.180489 1.840675 2.169513 1.998247 1.791172 1.669671 2.063010 1.625311 1.586536 1.116889 1.084412 4.556584335631D+02 PT6474.600S 2021-04-17T19:06:31.000 -10.35635 -10.35100 -10.31286 -6.86722 -1.24100 -1.09026 -1.05681 -1.04924 -0.93490 -0.86645 -0.75411 -0.71749 -0.65893 -0.61315 -0.61021 -0.57971 -0.57892 -0.52674 -0.52578 -0.51597 -0.48307 -0.45229 -0.44066 -0.41603 -0.40037 -0.39790 -0.35680 -0.35330 -0.31194 0.04566 0.10746 0.14937 0.17460 0.18049 0.20559 0.21407 0.22594 0.23789 0.24991 0.27359 0.28876 0.33896 0.36785 0.37449 0.40216 0.41868 0.46676 0.50169 0.55415 0.56765 0.58522 0.60555 0.63016 0.63733 0.67661 0.69190 0.70998 0.72728 0.74068 0.75285 0.80039 0.80858 0.82705 0.82925 0.86132 0.88506 0.89845 0.90893 0.91668 0.93703 0.94733 0.96042 0.97228 0.99781 1.03879 1.06229 1.06433 1.11067 1.11840 1.13752 1.21046 1.21864 1.24534 1.28673 1.30886 1.31342 1.34491 1.38070 1.41284 1.44873 1.45721 1.49023 1.53430 1.53783 1.58541 1.59597 1.62475 1.64643 1.68921 1.72340 1.76139 1.79589 1.79774 1.82592 1.83969 1.87316 1.91164 1.96261 2.00060 2.01376 2.04368 2.08807 2.09249 2.11496 2.12273 2.13113 2.17283 2.19441 2.21366 2.22327 2.26553 2.27734 2.28931 2.35486 2.35890 2.37322 2.43790 2.45665 2.46985 2.53476 2.54223 2.58212 2.62366 2.63415 2.64183 2.70925 2.71192 2.73136 2.75553 2.76708 2.78562 2.80007 2.82959 2.84545 2.86544 2.92131 2.93619 2.96458 2.96859 3.00936 3.11060 3.17713 3.22136 3.27817 3.35117 3.48209 3.50618 3.56616 3.64312 3.70712 3.75135 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.40037 -0.39790 -0.35680 -0.35330 -0.31194 0.04566 0.10746 0.14937 0.17460 0.18049 -0.00007 0.00005 0.00002 -0.00004 -0.00600 0.00019 0.00006 -0.01029 -0.06214 -0.08121 0.00004 -0.00002 -0.00002 0.00004 0.01136 -0.00108 0.00031 0.01524 0.09767 0.12154 0.00461 -0.00263 0.00011 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66137 0.60427 0.75093 0.75693 0.57501 0.15028 0.34931 0.35541 0.00708 0.00903 0.00640 0.01137 0.00759 1.99611 0.68388 0.76097 0.67156 0.63913 0.43720 0.21435 0.19514 0.36002 0.00518 0.00909 0.00787 0.01163 0.01520 0.52364 0.26915 0.00362 0.00523 0.00373 1.99669 0.69191 0.79896 0.66701 0.57741 0.50981 0.15114 0.13845 0.28506 0.00622 0.00679 0.00966 0.01682 0.00828 1.99700 0.78848 0.81543 0.82459 0.86151 0.72730 0.30717 0.34506 0.49941 0.00995 0.01124 0.00892 0.01748 0.01740 1.99729 0.84001 0.68311 0.87497 0.77021 0.83201 0.14182 0.39906 0.43162 0.00894 0.01690 0.00954 0.01132 0.02455 1.99716 0.80567 0.85436 0.81079 0.79506 0.79667 0.37195 0.35700 0.49624 0.00852 0.00927 0.00773 0.01733 0.01424 1.99574 0.51780 0.46623 0.45113 0.49281 0.08828 0.17814 0.12698 0.07931 0.04003 0.02128 0.03833 0.02145 0.01814 0.40323 0.27397 0.02313 0.00646 0.00322 0.52478 0.77098 0.00329 0.00154 0.00077 0.52258 0.27565 0.00139 0.00606 0.00366 0.52531 0.28069 0.00241 0.00237 0.00620 0.52534 0.28213 0.00284 0.00455 0.00361 1.99700 0.89210 0.92059 1.04717 0.97485 0.89142 0.55232 0.69082 0.57027 0.00589 0.00174 0.00231 0.00199 0.00392 0.49723 0.14742 0.01843 0.01294 0.00949 1.99700 0.89210 0.92216 0.96655 1.05385 0.89147 0.55723 0.56541 0.69079 0.00306 0.00292 0.00355 0.00364 0.00268 0.49719 0.14742 0.01843 0.01193 0.01050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.241195 -0.007345 0.194629 0.135778 -0.230947 -0.041336 -0.341994 0.464352 0.289988 -0.301364 0.190668 0.183019 0.181530 -0.552389 0.314492 -0.552424 0.314536 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 16 C C C N N N B O O 0.314022 0.187284 0.135778 -0.230947 -0.041336 -0.052005 0.162988 -0.237897 -0.237888 -0.00000 103.079 14.283 76.294 -5.421 -15.440 54.266 93.181 6.807 83.482 -1.999 -17.405 59.506 -1459.0250 -10.6149 -0.0008 0.0002 0.0009 4.4302 11.7998 34.5839 88.6377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1459.0248 34.4660 88.5404 106.9069 140.4691 212.2631 232.2230 299.1067 360.9519 404.8058 431.2985 578.6902 674.6783 693.8102 725.0135 785.0688 815.6147 845.1819 894.5297 973.3713 1066.3739 1081.5799 1083.6507 1114.0494 1160.2507 1169.9972 1241.9757 1253.6559 1303.3203 1353.2463 1360.6723 1415.7830 1464.2488 1487.9096 1497.0481 1525.4304 1563.6775 1634.1759 1981.3730 3100.5093 3192.2281 3222.6970 3326.1407 3960.2509 3960.9321 1.1392 1.0575 4.0309 5.1186 1.1620 3.5087 3.7870 1.8824 2.0639 7.0934 3.1701 4.1117 4.0279 4.6142 3.4728 3.5041 1.3428 1.5045 1.9786 1.0979 2.8878 2.4288 1.8940 2.3421 1.3320 1.6401 1.9457 4.3473 1.1890 5.4030 3.7291 4.8889 1.4017 2.2952 1.0425 1.3693 1.5663 2.9987 1.0795 1.0331 1.1074 1.1058 1.1010 1.0652 1.0663 1.4288 0.0007 0.0186 0.0345 0.0135 0.0931 0.1203 0.0992 0.1584 0.6849 0.3474 0.8113 1.0803 1.3087 1.0755 1.2725 0.5263 0.6332 0.9328 0.6129 1.9348 1.6740 1.3104 1.7126 1.0565 1.3228 1.7683 4.0255 1.1899 5.8296 4.0678 5.7737 1.7707 2.9939 1.3766 1.8773 2.2565 4.7182 2.4968 5.8513 6.6489 6.7664 7.1769 9.8430 9.8562 4339.2453 0.0198 10.7139 1.5368 23.9905 20.5503 0.1502 95.7845 92.1070 8.9079 39.3689 32.3931 1.5305 104.6462 0.0155 300.4276 1.0083 33.8295 293.8483 188.2731 117.0056 23.3636 18.5430 14.9988 0.5681 17.8376 66.8217 242.9217 256.1101 25.5128 256.7698 0.5600 7.3871 12.5596 15.9980 4.7318 191.5542 141.0114 227.6959 18.8671 4.8450 0.2936 2.3382 61.8985 6.2886 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.03 0.02 -0.06 0.06 -0.03 0.76 0.45 -0.21 0.03 -0.35 0.18 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.01 -0.02 -0.00 -0.01 0.03 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.02 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0.000002604 -0.000012209 -0.000010297 0.000015813 -0.000012936 0.000001766 -0.000001760 -0.000000723 -0.000001184 0.000002513 0.000002751 0.000001278 -0.000002267 0.000005996 -0.000005696 0.000005770 -0.000005525 -0.000001461 0.000001611 -0.000001178 -0.000000126 0.000004900 0.000001939 0.000002148 -0.000005422 0.000004361 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;10/E:(8,9);/CRV:2.3,3.3,6.2;/rA:17nCC3HC3NN2NBHH0HHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;;s1;s1;s1;s8;s14;s8;s16;/rC:1.5644,-.1222,-.0375;-.3457,-1.6194,.684;.2921,-2.3768,1.1101;-1.7116,-1.5043,.5736;.1669,-.4997,.1049;-.7823,.301,-.3557;-1.8872,-.3246,-.0616;-3.1573,-2.179,.8776;-3.1117,-.3328,-.1028;-3.895,-1.0203,.2352;1.5984,.81,-.5979;2.0099,.02,.9479;2.1001,-.9019,-.5801;-3.498,-2.1624,2.247;-4.3275,-2.6119,2.4181;-3.4165,-3.313,.0785;-4.2492,-3.7314,.3043; Gaussian 16 GINC-IRENE3527 ZOUBRITL QHBOH-TS1 ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;10/E:(8,9);/CRV:2.3,3.3,6.2;/rA:17nCC3HC3NN2NBHH0HHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;;s1;s1;s1;s8;s14;s8;s16;/rC:1.5644,-.1222,-.0375;-.3457,-1.6194,.684;.2921,-2.3768,1.1101;-1.7116,-1.5043,.5736;.1669,-.4997,.1049;-.7823,.301,-.3557;-1.8872,-.3246,-.0616;-3.1573,-2.179,.8776;-3.1117,-.3328,-.1028;-3.895,-1.0203,.2352;1.5984,.81,-.5979;2.0099,.02,.9479;2.1001,-.9019,-.5801;-3.498,-2.1624,2.247;-4.3275,-2.6119,2.4181;-3.4165,-3.313,.0785;-4.2492,-3.7314,.3043; NProcShared=64 Mem=60GB OldChk=QHBOH-TS1_DZ.chk Chk=QHBOH-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 QHBOH-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBOH-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04833 0.00020 0.00067 0.00296 0.00370 0.00470 0.01004 0.01139 0.01657 0.02824 0.02933 0.05124 0.05486 0.05491 0.06121 0.06136 0.06448 0.08257 0.10308 0.10454 0.10558 0.12019 0.12346 0.13712 0.15015 0.15114 0.18208 0.19963 0.20530 0.23461 0.26494 0.32581 0.33347 0.35222 0.35474 0.36293 0.37715 0.38714 0.39036 0.40635 0.48438 0.51347 0.56460 0.56584 0.58883 1.196697949e-10 0.00000000e+00 Linear search 1 2 0.00021335 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.74969 2.05452 2.05904 2.05840 2.03460 2.59449 2.56751 2.55065 3.05928 2.49658 2.45722 2.34307 2.84440 2.67601 2.67592 2.03756 1.80817 1.80829 1.87935 1.91445 1.91027 1.91839 1.91829 1.92259 2.31576 2.12395 1.84347 1.81754 2.55799 1.90766 2.23325 2.09623 1.95364 1.81856 1.99157 1.69660 2.59501 1.61928 1.98114 1.98163 1.85288 1.85346 2.09828 2.37384 1.82739 1.97686 1.97706 3.05763 -0.09663 -1.13833 1.99060 0.97290 -2.18136 -3.14067 -0.00229 -0.00034 3.13804 -0.01238 3.14103 3.13031 0.00053 0.00006 3.13946 -3.13965 -0.00026 -3.13843 1.24293 -1.23585 -0.00014 -1.90197 1.90244 -3.13131 -0.00048 0.00025 -3.13714 0.00100 3.13873 0.00055 2.01571 -2.01525 -3.10492 1.42535 -0.67470 3.08777 -1.44203 0.65773 -0.00115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00010 -0.00002 -0.00004 -0.00013 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00058 -0.00064 -0.00055 -0.00061 -0.00058 -0.00065 0.00000 0.00009 -0.00000 0.00009 -0.00006 0.00000 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00010 0.00008 0.00012 0.00011 0.00017 0.00022 0.00020 0.00005 -0.00000 0.00000 0.00009 -0.00006 -0.00015 -0.00018 -0.00022 -0.00022 -0.00052 -0.00048 -0.00049 -0.00011 -0.00010 -0.00011 0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00010 -0.00002 -0.00004 -0.00013 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00058 -0.00064 -0.00055 -0.00061 -0.00058 -0.00065 0.00000 0.00009 -0.00000 0.00009 -0.00006 0.00000 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00010 0.00008 0.00012 0.00011 0.00017 0.00022 0.00020 0.00005 -0.00000 0.00000 0.00009 -0.00006 -0.00015 -0.00018 -0.00022 -0.00022 -0.00052 -0.00048 -0.00049 -0.00011 -0.00010 -0.00011 0.00019 2.74969 2.05452 2.05904 2.05840 2.03460 2.59449 2.56751 2.55065 3.05928 2.49657 2.45722 2.34308 2.84430 2.67599 2.67588 2.03743 1.80817 1.80829 1.87937 1.91445 1.91025 1.91840 1.91829 1.92257 2.31576 2.12395 1.84347 1.81754 2.55800 1.90764 2.23325 2.09623 1.95364 1.81857 1.99156 1.69657 2.59504 1.61927 1.98111 1.98166 1.85284 1.85349 2.09829 2.37385 1.82744 1.97682 1.97704 3.05705 -0.09728 -1.13888 1.98998 0.97232 -2.18201 -3.14067 -0.00220 -0.00035 3.13813 -0.01244 3.14103 3.13025 0.00054 0.00006 3.13941 -3.13971 -0.00036 -3.13835 1.24305 -1.23575 0.00003 -1.90175 1.90264 -3.13125 -0.00049 0.00025 -3.13705 0.00094 3.13859 0.00037 2.01549 -2.01547 -3.10544 1.42488 -0.67520 3.08766 -1.44213 0.65762 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000811 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.904495e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4551 1.0872 1.0896 1.0893 1.0767 1.3729 1.3587 1.3497 1.6189 1.3211 1.3003 1.2399 1.5052 1.4161 1.416 1.0782 0.9568 0.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.6786 109.6899 109.4505 109.9156 109.9097 110.1561 132.6834 121.6934 105.6232 104.1371 146.5618 109.3009 127.9561 120.1053 111.9353 104.196 114.1084 97.208 148.6834 92.7781 113.5107 113.539 106.162 106.1953 120.2226 136.011 104.702 113.2655 113.2775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 175.1894 -5.5366 -65.2212 114.0528 55.743 -124.983 -179.9473 -0.1314 -0.0197 179.7962 -0.7092 179.9679 179.3534 0.0305 0.0036 179.8776 -179.8889 -0.0149 -179.8187 71.2145 -70.8092 -0.0078 -108.9747 109.0017 -179.4106 -0.0277 0.0145 -179.745 0.0574 179.8361 0.0313 115.4917 -115.4655 -177.8989 81.6668 -38.6575 176.9162 -82.6224 37.6854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0.000000 2.531940 0.000000 2.831828 1.077925 0.000000 3.607754 1.375186 2.250260 0.000000 1.454577 1.360823 2.132977 2.181209 0.000000 2.405693 2.227032 3.236292 2.233027 1.324510 0.000000 3.457673 2.146875 3.214670 1.351373 2.068338 1.303361 0.000000 5.230940 2.873337 3.462894 1.624126 3.803637 3.648583 2.435996 0.000000 4.681366 3.150505 4.151526 1.946919 3.289488 2.427361 1.225229 2.090832 0.000000 5.539474 3.627394 4.487434 2.261873 4.097183 3.432733 2.145468 1.516381 1.095558 0.000000 1.088185 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-0.00582 -0.02246 -0.00464 -0.00114 0.08598 -0.03179 0.18701 0.03742 0.04456 -0.00220 0.00270 0.01399 0.00055 -0.00859 -0.08909 0.00358 -0.00709 -0.03226 -0.00306 -0.00320 0.01947 0.05965 0.00352 -0.01649 -0.18424 0.01083 0.09507 -0.01162 0.10595 -0.00784 -0.00490 -0.04397 -0.01651 0.03600 0.18560 -0.03469 -0.09740 -0.03397 -0.14047 0.00865 -0.00908 -0.03682 -0.00580 0.00073 0.12385 -0.04576 0.27418 0.05517 0.06535 -0.00328 0.00408 0.02114 -0.00032 -0.01331 -0.15439 0.01148 -0.02102 -0.03847 0.01649 0.01229 0.04758 0.17287 0.06207 -0.02452 -0.15872 0.00902 0.08889 -0.01099 0.09732 -0.00143 -0.00820 -0.03667 -0.01498 0.04263 0.15910 -0.02946 -0.10127 -0.03198 -0.13258 0.02641 -0.00501 -0.00378 -0.01463 -0.02429 0.09750 -0.03890 0.25296 0.05489 0.07450 -0.00519 0.00909 0.04055 0.00859 -0.02213 -0.00259 -0.03280 -0.05195 -0.03564 0.06275 0.16203 -0.19975 -0.58531 -0.80612 -0.62053 -0.01937 -0.01347 0.04574 0.00768 0.01030 0.02349 -0.00555 -0.20254 -0.09371 -0.01741 0.06040 -0.02230 -0.02710 -0.00621 -0.04379 0.05358 -0.10425 -0.38985 -0.17671 -0.15430 0.02555 -0.00879 0.04325 0.00357 0.04465 0.03110 -0.01991 -0.08162 -0.11209 -0.08340 -0.00157 -0.00068 0.00834 0.00079 0.00291 -0.00040 -0.00023 -0.00044 -0.00095 -0.00114 -0.00671 0.00098 -0.00373 -0.00208 0.00051 -0.00016 -0.00015 -0.00104 -0.00078 -0.00034 0.00536 -0.00137 0.00020 -0.00042 -0.00322 0.00038 0.00005 0.00044 -0.00022 -0.00077 0.00169 0.00036 -0.00088 0.00130 -0.00305 0.00057 -0.00036 -0.00075 -0.00065 -0.00211 -0.00419 0.00094 0.00318 0.00158 0.00230 -0.00052 0.00047 0.00075 -0.00046 -0.00066 0.04206 -0.00028 0.00808 0.01811 -0.00905 0.00076 -0.00059 0.00055 -0.00042 -0.00479 0.07025 -0.00154 0.01065 0.02459 -0.01976 0.00659 -0.01854 -0.06386 -0.02619 0.02334 0.03000 -0.01100 0.03112 0.02612 -0.03026 0.00315 0.03725 0.00469 0.12432 -0.02942 0.00429 -0.00218 0.00766 -0.00909 0.02140 0.01482 -0.31793 -1.82751 -0.02095 1.08694 -0.00121 0.00009 0.00943 0.00241 0.00548 -0.00010 0.00265 0.01357 0.00227 -0.00562 0.02065 -0.00293 -0.00640 -0.00089 -0.01301 0.00096 0.00035 0.00462 0.00048 -0.00613 0.00565 -0.00297 0.01940 0.00320 0.00633 -0.00064 -0.00060 -0.00318 0.00040 0.00328 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17647 0.23059 0.23270 0.74065 0.44736 0.54700 0.55195 0.49081 0.12686 0.33024 0.33968 0.11580 -0.00445 0.00085 0.01490 0.00992 0.01226 0.00866 0.01557 0.01078 1.10439 0.88463 0.23935 0.20651 0.19462 0.75444 0.53190 0.47874 0.48027 0.49559 0.19351 0.16927 0.30493 -0.00731 -0.02223 0.02436 0.01807 0.00788 0.01418 0.01141 0.01678 0.02382 0.26838 0.48192 0.01477 -0.04498 0.00759 0.01060 0.00786 1.10454 0.88451 0.24934 0.20555 0.17484 0.77220 0.55494 0.48662 0.44264 0.50629 0.16639 0.18171 0.28074 0.33840 0.13635 0.05338 0.04846 0.00978 0.01144 0.01354 0.02571 0.01449 1.09541 0.89598 0.25321 0.25842 0.27501 0.87386 0.58877 0.59623 0.62697 0.59822 0.28876 0.32595 0.46530 -0.26287 -0.06853 -0.07758 -0.05365 0.00779 0.00943 0.00729 0.01424 0.01526 1.09591 0.89543 0.20784 0.28173 0.24579 0.93116 0.50413 0.63151 0.56482 0.81878 0.10750 0.31192 0.37678 0.15592 0.13937 0.06397 0.02131 0.00724 0.01406 0.00790 0.00917 0.02151 1.09556 0.89575 0.26863 0.25507 0.25067 0.89334 0.61727 0.58482 0.58048 0.68751 0.28994 0.30794 0.44113 -0.47331 0.16241 -0.07450 -0.03065 0.00689 0.00764 0.00654 0.01505 0.01206 1.13254 0.85481 0.14544 0.14423 0.16609 0.62716 0.35507 0.33561 0.34113 0.05728 0.12805 0.07748 0.04380 -0.06170 0.03044 -0.00538 0.00540 0.07136 0.04562 0.07330 0.04014 0.04045 0.19203 0.43249 0.00858 0.01042 0.03995 0.01281 0.00611 0.25077 0.60905 0.30647 -0.01598 0.00554 0.00410 0.00167 0.26945 0.46862 0.02133 0.00347 0.00298 0.01148 0.00769 0.27053 0.47445 0.02547 -0.00764 0.00478 0.00530 0.01192 0.27050 0.47523 0.03272 -0.00536 0.00573 0.00911 0.00723 1.08446 0.90889 0.30344 0.35294 0.32153 0.98560 0.65490 0.73701 0.69117 0.77708 0.45693 0.59975 0.45594 -0.03528 -0.00187 0.05701 0.03555 0.00374 0.00090 0.00105 0.00129 0.00229 0.27068 0.37117 0.01447 0.00713 0.02673 0.02332 0.01985 1.08446 0.90889 0.30531 0.31953 0.35307 0.98563 0.65773 0.68601 0.73933 0.77695 0.46332 0.47057 0.57870 -0.03591 -0.00304 0.02318 0.07019 0.00156 0.00151 0.00220 0.00229 0.00169 0.27065 0.37121 0.01461 0.00708 0.02654 0.02261 0.02074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.387863 -0.125123 0.253860 -0.661852 0.266531 -0.413741 0.199770 0.351704 0.297609 -0.161619 0.214977 0.215195 0.204833 -0.394315 0.266658 -0.393188 0.266564 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.415963 -0.407346 -0.374173 -0.363280 -0.328164 0.030370 0.037123 0.051567 0.061624 0.071762 2.307943 1.716617 2.338824 1.465087 1.684327 1.801518 0.150059 0.225166 0.130041 0.212479 4.570569752545D+02 4.8395 0.2115 0.0691 4.8446 -46.8229 -55.8809 -59.0842 0.0880 -0.4208 -2.3397 7.1064 -1.9516 -5.1549 0.0880 -0.4208 -2.3397 190.2340 206.5796 -87.2554 68.3139 26.3173 -6.2292 92.1191 73.5452 -9.8608 14.0987 -1399.0970 -1006.4519 -352.9285 -223.9847 74.1983 -461.0464 111.8411 242.1925 184.5302 -272.3523 -342.7624 -219.8682 -46.0864 4.9474 -177.2617 0 -458.6652115 9.049E-9 4.632E-6 5.2834489,-1.4509413,-3.8325076,0.0654445,-0.3128684,-1.7394921 C01 [X(C3H8B1N3O2)] 1.9040135 0.0832148 0.0271693 -0.000001233 0.000003717 -0.000001295 -0.000000676 0.000001190 0.000003152 -0.000000088 0.000003823 0.000007151 -0.000001098 0.000000905 -0.000002528 -0.000001790 0.000000240 0.000000352 0.000000264 -0.000003670 -0.000003883 -0.000008377 -0.000003795 -0.000003017 -0.000009985 -0.000008849 0.000001826 0.000004411 -0.000005413 -0.000003923 0.000009820 -0.000004410 -0.000005418 0.000000879 -0.000001142 -0.000002680 -0.000002404 0.000003791 0.000002117 0.000000770 -0.000000887 0.000006133 0.000001288 0.000004885 -0.000009000 -0.000001436 0.000006402 -0.000004652 0.000007616 0.000004635 0.000011162 0.000002039 -0.000001423 0.000004502 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;10/E:(8,9);/CRV:2.3,3.3,6.2;/rA:17nCC3HC3NN2NBHH0HHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;;s1;s1;s1;s8;s14;s8;s16;/rC:1.5661,-.1211,-.0361;-.3419,-1.6203,.6761;.2948,-2.3807,1.0953;-1.7056,-1.5026,.5702;.1678,-.4989,.1028;-.7826,.3007,-.3475;-1.8869,-.321,-.0564;-3.1471,-2.1743,.8733;-3.1262,-.3485,-.0849;-3.8949,-1.0283,.2462;1.604,.7954,-.6198;2.0003,.0479,.9488;2.1061,-.913,-.5536;-3.4957,-2.1683,2.2458;-4.3335,-2.5945,2.4248;-3.4214,-3.3099,.0732;-4.2532,-3.7315,.2875; Gaussian 16 GINC-IRENE3527 ZOUBRITL QHBOH-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16;10/E:(8,9);/CRV:2.3,3.3,6.2;/rA:17nCC3HC3NN2NBHH0HHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;;s1;s1;s1;s8;s14;s8;s16;/rC:1.5661,-.1211,-.0361;-.3419,-1.6203,.6761;.2948,-2.3807,1.0953;-1.7056,-1.5026,.5702;.1678,-.4989,.1028;-.7826,.3007,-.3475;-1.8869,-.321,-.0564;-3.1471,-2.1743,.8733;-3.1262,-.3485,-.0849;-3.8949,-1.0283,.2462;1.604,.7954,-.6198;2.0003,.0479,.9488;2.1061,-.913,-.5536;-3.4958,-2.1683,2.2458;-4.3335,-2.5945,2.4248;-3.4214,-3.3099,.0732;-4.2532,-3.7315,.2875; QHBOH-TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4551 1.0872 1.0896 1.0893 1.0767 1.3729 1.3587 1.3497 1.6189 1.3211 1.3003 1.2399 1.5052 1.4161 1.416 1.0782 0.9568 0.9569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.6786 109.6899 109.4505 109.9156 109.9097 110.1561 132.6834 121.6934 105.6232 104.1371 146.5618 109.3009 127.9561 120.1053 111.9353 104.196 114.1084 97.208 148.6834 92.7781 113.5107 113.539 106.162 106.1953 120.2226 136.011 104.702 113.2655 113.2775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 8 175.1894 -5.5366 -65.2212 114.0528 55.743 -124.983 -179.9473 -0.1314 -0.0197 179.7962 -0.7092 179.9679 179.3534 0.0305 0.0036 179.8776 -179.8889 -0.0149 -179.8187 71.2145 -70.8092 -0.0078 -108.9747 109.0017 -179.4106 -0.0277 0.0145 -179.745 0.0574 179.8361 0.0313 115.4917 -115.4655 -177.8989 81.6668 -38.6575 176.9162 -82.6224 37.6854 -0.0657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05043 0.00016 0.00080 0.00286 0.00345 0.00459 0.01005 0.01099 0.01640 0.02694 0.03162 0.05012 0.05290 0.05458 0.06017 0.06030 0.06339 0.07905 0.10080 0.10282 0.10346 0.11854 0.12165 0.13521 0.14464 0.15083 0.18064 0.19901 0.20520 0.23268 0.25998 0.29990 0.32773 0.34738 0.35037 0.35782 0.36878 0.37181 0.38087 0.39887 0.47697 0.50561 0.56110 0.56225 0.58214 R16 R12 R13 A19 A26 1 -0.62472 0.57255 0.29741 0.21104 0.16064 A18 D36 D39 A11 D21 Angle between quadratic step and forces= 82.82 degrees. 1 2 0.00021849 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.74969 2.05452 2.05904 2.05840 2.03460 2.59449 2.56751 2.55065 3.05928 2.49658 2.45722 2.34307 2.84440 2.67601 2.67592 2.03756 1.80817 1.80829 1.87935 1.91445 1.91027 1.91839 1.91829 1.92259 2.31576 2.12395 1.84347 1.81754 2.55799 1.90766 2.23325 2.09623 1.95364 1.81856 1.99157 1.69660 2.59501 1.61928 1.98114 1.98163 1.85288 1.85346 2.09828 2.37384 1.82739 1.97686 1.97706 3.05763 -0.09663 -1.13833 1.99060 0.97290 -2.18136 -3.14067 -0.00229 -0.00034 3.13804 -0.01238 3.14103 3.13031 0.00053 0.00006 3.13946 -3.13965 -0.00026 -3.13843 1.24293 -1.23585 -0.00014 -1.90197 1.90244 -3.13131 -0.00048 0.00025 -3.13714 0.00100 3.13873 0.00055 2.01571 -2.01525 -3.10492 1.42535 -0.67470 3.08777 -1.44203 0.65773 -0.00115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00008 -0.00002 -0.00005 -0.00013 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00057 -0.00064 -0.00054 -0.00061 -0.00058 -0.00064 0.00000 0.00010 -0.00000 0.00010 -0.00006 0.00000 -0.00005 0.00000 0.00000 -0.00004 -0.00006 -0.00010 0.00006 0.00012 0.00009 0.00017 0.00022 0.00020 0.00005 -0.00000 0.00000 0.00008 -0.00006 -0.00013 -0.00018 -0.00022 -0.00022 -0.00061 -0.00056 -0.00058 -0.00015 -0.00014 -0.00016 0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00008 -0.00002 -0.00005 -0.00013 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00057 -0.00064 -0.00054 -0.00061 -0.00058 -0.00064 0.00000 0.00010 -0.00000 0.00010 -0.00006 0.00000 -0.00005 0.00000 0.00000 -0.00004 -0.00006 -0.00010 0.00006 0.00012 0.00009 0.00017 0.00022 0.00020 0.00005 -0.00000 0.00000 0.00008 -0.00006 -0.00013 -0.00018 -0.00022 -0.00022 -0.00061 -0.00056 -0.00058 -0.00015 -0.00014 -0.00016 0.00019 2.74969 2.05452 2.05904 2.05840 2.03460 2.59449 2.56751 2.55065 3.05928 2.49657 2.45722 2.34308 2.84432 2.67599 2.67587 2.03744 1.80817 1.80829 1.87937 1.91445 1.91025 1.91840 1.91829 1.92257 2.31576 2.12395 1.84347 1.81754 2.55800 1.90764 2.23325 2.09623 1.95364 1.81857 1.99156 1.69658 2.59504 1.61927 1.98111 1.98167 1.85284 1.85349 2.09829 2.37385 1.82744 1.97682 1.97704 3.05706 -0.09727 -1.13887 1.98999 0.97232 -2.18200 -3.14067 -0.00219 -0.00035 3.13814 -0.01243 3.14103 3.13025 0.00054 0.00006 3.13942 -3.13971 -0.00036 -3.13837 1.24304 -1.23576 0.00003 -1.90174 1.90264 -3.13126 -0.00049 0.00025 -3.13706 0.00094 3.13860 0.00037 2.01549 -2.01547 -3.10553 1.42479 -0.67528 3.08762 -1.44217 0.65758 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000789 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.037951e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 16 5 11 12 13 3 4 5 7 8 6 7 9 10 14 16 10 15 17 1.4551 1.0872 1.0896 1.0893 1.0767 1.3729 1.3587 1.3497 1.6189 1.3211 1.3003 1.2399 1.5052 1.4161 1.416 1.0782 0.9568 0.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 16 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 16 14 16 16 10 9 15 17 107.6786 109.6899 109.4505 109.9156 109.9097 110.1561 132.6834 121.6934 105.6232 104.1371 146.5618 109.3009 127.9561 120.1053 111.9353 104.196 114.1084 97.208 148.6834 92.7781 113.5107 113.539 106.162 106.1953 120.2226 136.011 104.702 113.2655 113.2775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 16 4 10 16 4 10 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 16 10 14 16 7 7 4 9 10 10 9 9 9 15 15 15 17 17 17 175.1894 -5.5366 -65.2212 114.0528 55.743 -124.983 -179.9473 -0.1314 -0.0197 179.7962 -0.7092 179.9679 179.3534 0.0305 0.0036 179.8776 -179.8889 -0.0149 -179.8187 71.2145 -70.8092 -0.0078 -108.9747 109.0017 -179.4106 -0.0277 0.0145 -179.745 0.0574 179.8361 0.0313 115.4917 -115.4655 -177.8989 81.6668 -38.6575 176.9162 -82.6224 37.6854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 2.528855 0.000000 2.828766 1.076665 0.000000 3.602834 1.372947 2.246882 0.000000 1.455072 1.358670 2.131257 2.176166 0.000000 2.406466 2.220908 3.229920 2.224043 1.321131 0.000000 3.458817 2.147561 3.213818 1.349743 2.068516 1.300303 0.000000 5.220810 2.866247 3.455276 1.618902 3.793311 3.634143 2.426340 0.000000 4.698006 3.154221 4.150394 1.943999 3.302731 2.445988 1.239902 2.062030 0.000000 5.542956 3.627555 4.483666 2.263329 4.099492 3.435829 2.150272 1.505192 1.078232 0.000000 1.087204 3.361744 3.839639 4.201292 2.063991 2.452492 3.708132 5.798409 4.895846 5.857751 0.000000 1.089596 2.888430 2.971204 4.035037 2.091129 3.080421 4.032010 5.607120 5.244683 6.033646 1.782212 0.000000 1.089259 2.829243 2.855414 4.017421 2.087888 3.140046 4.067114 5.587742 5.283424 6.055067 1.781870 1.786515 0.000000 5.917796 3.565308 3.967016 2.540705 4.560792 4.492514 3.361728 1.416083 2.980032 2.336130 6.557640 6.066331 6.386909 0.000000 6.854135 4.465492 4.820280 3.396679 5.481331 5.355103 4.160669 1.997810 3.577817 2.718786 7.484327 7.019849 7.291541 0.956843 0.000000 5.920744 3.563950 3.964647 2.541074 4.559039 4.491851 3.362269 1.416033 2.980234 2.336601 6.525969 6.437105 6.057282 2.455431 2.621849 0.000000 6.855969 4.461740 4.812708 3.396785 5.479917 5.357945 4.165262 1.997943 3.585193 2.727185 7.458118 7.336769 7.006578 2.617729 2.422301 0.956906 0.000000 4.2275381 0.8642181 0.8440440 1 -458.665211499 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1126841233. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.39D-14 1.85D-09 XBig12= 4.01D+01 2.90D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.39D-14 1.85D-09 XBig12= 7.89D+00 6.01D-01. 51 vectors produced by pass 2 Test12= 1.39D-14 1.85D-09 XBig12= 1.49D-01 5.68D-02. 51 vectors produced by pass 3 Test12= 1.39D-14 1.85D-09 XBig12= 1.42D-03 5.38D-03. 51 vectors produced by pass 4 Test12= 1.39D-14 1.85D-09 XBig12= 1.07D-05 3.84D-04. 51 vectors produced by pass 5 Test12= 1.39D-14 1.85D-09 XBig12= 6.84D-08 3.08D-05. 51 vectors produced by pass 6 Test12= 1.39D-14 1.85D-09 XBig12= 4.10D-10 2.45D-06. 21 vectors produced by pass 7 Test12= 1.39D-14 1.85D-09 XBig12= 2.29D-12 1.50D-07. 3 vectors produced by pass 8 Test12= 1.39D-14 1.85D-09 XBig12= 1.38D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 381 with 54 vectors. Isotropic polarizability for W= 0.000000 92.61 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17647 0.23059 0.23270 0.74065 0.44736 0.54700 0.55195 0.49081 0.12686 0.33024 0.33968 0.11580 -0.00445 0.00085 0.01490 0.00992 0.01226 0.00866 0.01557 0.01078 1.10439 0.88463 0.23935 0.20651 0.19462 0.75444 0.53190 0.47874 0.48027 0.49559 0.19351 0.16927 0.30493 -0.00731 -0.02223 0.02436 0.01807 0.00788 0.01418 0.01141 0.01678 0.02382 0.26838 0.48192 0.01477 -0.04498 0.00759 0.01060 0.00786 1.10454 0.88451 0.24934 0.20555 0.17484 0.77220 0.55494 0.48662 0.44264 0.50629 0.16639 0.18171 0.28074 0.33840 0.13635 0.05338 0.04846 0.00978 0.01144 0.01354 0.02571 0.01449 1.09541 0.89598 0.25321 0.25842 0.27501 0.87386 0.58877 0.59623 0.62697 0.59822 0.28876 0.32595 0.46530 -0.26287 -0.06853 -0.07758 -0.05365 0.00779 0.00943 0.00729 0.01424 0.01526 1.09591 0.89543 0.20784 0.28173 0.24579 0.93116 0.50413 0.63151 0.56482 0.81878 0.10750 0.31192 0.37678 0.15592 0.13937 0.06397 0.02131 0.00724 0.01406 0.00790 0.00917 0.02151 1.09556 0.89575 0.26863 0.25507 0.25067 0.89334 0.61727 0.58482 0.58048 0.68751 0.28994 0.30794 0.44113 -0.47331 0.16241 -0.07450 -0.03065 0.00689 0.00764 0.00654 0.01505 0.01206 1.13254 0.85481 0.14544 0.14423 0.16609 0.62716 0.35507 0.33561 0.34113 0.05728 0.12805 0.07748 0.04380 -0.06170 0.03044 -0.00538 0.00540 0.07136 0.04562 0.07330 0.04014 0.04045 0.19203 0.43249 0.00858 0.01042 0.03995 0.01281 0.00611 0.25077 0.60905 0.30647 -0.01598 0.00554 0.00410 0.00167 0.26945 0.46862 0.02133 0.00347 0.00298 0.01148 0.00769 0.27053 0.47445 0.02547 -0.00764 0.00478 0.00530 0.01192 0.27050 0.47523 0.03272 -0.00536 0.00573 0.00911 0.00723 1.08446 0.90889 0.30344 0.35294 0.32153 0.98560 0.65490 0.73701 0.69117 0.77708 0.45693 0.59975 0.45594 -0.03528 -0.00187 0.05701 0.03555 0.00374 0.00090 0.00105 0.00129 0.00229 0.27068 0.37117 0.01447 0.00713 0.02673 0.02332 0.01985 1.08446 0.90889 0.30531 0.31953 0.35307 0.98563 0.65773 0.68601 0.73933 0.77695 0.46332 0.47057 0.57870 -0.03591 -0.00304 0.02318 0.07019 0.00156 0.00151 0.00220 0.00229 0.00169 0.27065 0.37121 0.01461 0.00708 0.02654 0.02261 0.02074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.387862 -0.125123 0.253860 -0.661852 0.266531 -0.413741 0.199770 0.351704 0.297609 -0.161619 0.214977 0.215195 0.204833 -0.394315 0.266658 -0.393188 0.266564 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 16 C C C N N N B O O 0.247143 0.128738 -0.661852 0.266531 -0.413741 0.497378 0.190085 -0.127657 -0.126624 -0.00000 114.378 12.650 91.950 -4.804 -14.019 71.493 100.234 5.366 93.579 -1.512 -15.307 72.009 -1479.3503 -9.0696 -4.5804 -0.0010 -0.0008 -0.0005 11.9506 54.1900 86.1902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1479.3503 53.3911 86.1555 106.4322 166.4261 212.0103 231.9921 295.6159 358.7684 401.4991 431.1125 572.8557 670.5793 685.4733 720.9057 773.8336 805.4486 846.0735 885.8491 965.8069 1067.0126 1075.8555 1078.4755 1112.9936 1155.2180 1160.1199 1191.8340 1222.1413 1273.7295 1341.2825 1349.5971 1403.7624 1453.9614 1478.6837 1487.9988 1515.8410 1570.6880 1631.2644 1948.7990 3083.4550 3169.9975 3197.2541 3299.8623 3948.7645 3949.6401 1.1309 1.0565 4.1733 4.6709 1.1814 3.4837 3.7444 1.8488 2.0951 7.0569 3.2148 4.1415 3.5894 4.6435 3.6463 3.6176 1.3887 1.4805 2.2036 1.1041 4.0940 1.5905 2.4516 2.0591 1.3780 1.6646 8.8557 1.9541 1.0388 5.4698 3.8479 4.9929 1.4979 2.1802 1.0402 1.3233 1.8370 2.1225 1.0755 1.0328 1.1070 1.1056 1.1018 1.0660 1.0658 1.4582 0.0018 0.0183 0.0312 0.0193 0.0923 0.1187 0.0952 0.1589 0.6702 0.3520 0.8007 0.9510 1.2855 1.1165 1.2764 0.5308 0.6244 1.0188 0.6068 2.7462 1.0846 1.6800 1.5029 1.0835 1.3200 7.4114 1.7196 0.9930 5.7978 4.1293 5.7969 1.8657 2.8087 1.3570 1.7914 2.6702 3.3278 2.4065 5.7855 6.5544 6.6586 7.0685 9.7929 9.7955 4785.5444 0.0164 9.1450 2.2125 26.6977 22.1107 0.1697 101.0180 98.0101 7.5664 43.5862 33.3989 3.1267 124.2831 0.1079 270.7647 0.1158 39.0080 325.1777 135.1616 85.3627 1.0552 61.8391 19.5411 2.5597 11.9790 468.0031 87.0093 80.4542 32.3269 219.0777 0.2968 7.1790 14.9264 17.5964 5.4417 154.5801 243.3192 192.1016 18.9830 4.7410 0.5448 2.8679 42.1928 60.2653 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.03 0.02 -0.06 0.06 -0.03 0.77 0.46 -0.21 0.05 -0.32 0.17 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.00 -0.01 0.02 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 -0.03 -0.05 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.01 0.03 0.04 -0.29 -0.46 -0.17 0.56 0.01 0.13 -0.23 0.53 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.11 -0.21 -0.01 0.08 0.15 -0.01 0.10 0.19 -0.01 0.10 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.06 -0.00 0.04 0.08 -0.00 0.03 0.05 0.00 0.01 0.01 -0.00 0.02 0.03 0.00 -0.19 -0.34 0.12 0.00 -0.28 -0.10 -0.21 -0.16 -0.19 -0.11 0.00 -0.06 -0.42 -0.13 0.20 0.07 -0.08 0.09 0.13 -0.39 0.00 -0.06 -0.11 0.00 -0.08 -0.16 0.01 -0.18 -0.35 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 0.11 0.21 -0.01 0.10 0.19 0.00 -0.04 -0.07 -0.00 0.02 0.03 0.01 -0.13 -0.24 0.01 -0.11 -0.19 0.07 0.00 -0.15 -0.06 -0.12 -0.07 -0.13 0.17 -0.10 -0.24 0.37 -0.14 0.14 -0.18 0.09 0.23 -0.31 0.21 -0.00 -0.01 -0.02 -0.00 0.02 0.04 -0.00 0.03 0.06 -0.00 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.05 -0.00 -0.02 -0.04 0.02 0.00 -0.03 -0.02 -0.03 -0.01 0.02 -0.06 0.01 -0.35 0.62 -0.08 -0.01 0.04 -0.05 0.34 -0.40 0.43 0.01 0.22 -0.12 0.15 -0.03 0.03 0.22 0.01 0.01 0.12 -0.12 0.07 0.07 0.01 0.00 0.00 -0.06 0.04 0.06 -0.12 0.07 -0.01 -0.03 0.01 0.06 -0.13 0.07 0.06 -0.05 0.02 -0.21 0.22 -0.14 0.08 0.31 -0.17 0.10 0.31 -0.17 -0.15 0.03 -0.02 -0.29 0.27 -0.13 -0.15 0.03 -0.02 -0.29 0.24 -0.15 0.01 -0.09 -0.16 -0.01 0.10 0.18 -0.01 0.14 0.26 -0.00 -0.02 -0.05 -0.01 0.12 0.22 -0.00 0.05 0.09 0.00 -0.02 -0.05 0.00 -0.05 -0.10 0.00 -0.05 -0.12 0.00 -0.08 -0.15 0.00 -0.25 -0.41 0.28 0.08 -0.31 -0.24 -0.30 -0.11 0.14 0.03 -0.07 0.20 -0.04 0.06 -0.13 -0.08 -0.02 -0.19 0.05 0.02 -0.06 -0.02 0.01 -0.02 -0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.04 0.02 -0.05 -0.03 0.02 -0.05 -0.04 0.02 -0.05 -0.04 0.02 0.03 -0.00 0.00 -0.05 -0.08 0.04 -0.04 -0.05 0.03 -0.07 -0.02 0.00 -0.06 -0.01 0.00 -0.06 -0.01 0.00 0.11 0.08 0.02 -0.16 0.61 0.04 0.11 0.03 -0.07 -0.19 0.36 -0.58 -0.07 0.08 -0.05 -0.04 -0.09 0.05 -0.08 -0.12 0.06 -0.03 -0.03 0.01 -0.01 -0.09 0.05 0.01 -0.08 0.04 0.00 -0.03 0.02 -0.03 0.06 -0.03 0.02 0.02 -0.01 -0.02 0.04 -0.03 -0.29 0.09 -0.05 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0.18 -0.01 0.13 0.24 0.00 -0.10 -0.19 -0.00 0.01 0.03 -0.01 0.01 -0.01 -0.00 -0.14 -0.23 -0.00 -0.11 -0.21 -0.01 -0.03 -0.05 0.22 0.03 -0.07 -0.18 -0.07 -0.03 0.02 -0.01 -0.01 0.02 0.01 0.05 -0.02 -0.00 -0.00 -0.02 0.03 0.03 -0.28 -0.06 0.02 0.01 -0.01 -0.00 0.03 -0.01 -0.04 0.07 0.05 -0.02 -0.08 -0.02 0.03 0.09 0.04 -0.03 0.10 0.08 -0.04 0.32 -0.22 0.13 0.33 0.32 -0.17 0.26 0.04 -0.02 -0.33 -0.07 0.02 -0.25 -0.04 0.00 -0.27 -0.04 0.01 -0.07 0.07 0.06 -0.05 -0.09 -0.21 -0.07 -0.01 -0.10 -0.05 0.11 0.20 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.16 -0.31 -0.01 0.13 0.25 0.00 -0.05 -0.10 -0.00 0.11 0.21 0.01 -0.12 -0.23 -0.00 0.01 0.01 0.02 -0.27 -0.51 0.02 -0.26 -0.49 0.01 0.01 0.01 -0.06 -0.02 0.02 0.05 0.02 -0.00 0.02 -0.02 0.02 0.01 0.02 0.07 -0.02 0.02 -0.01 -0.02 0.05 0.04 0.26 0.06 -0.02 -0.15 -0.01 -0.00 -0.36 -0.15 0.06 -0.10 -0.00 0.01 0.02 -0.01 -0.00 -0.12 -0.06 0.03 -0.11 -0.04 0.01 0.25 -0.13 0.08 0.16 0.32 -0.15 0.03 0.02 0.00 0.25 0.07 -0.02 0.23 0.05 -0.01 0.24 0.05 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