Gaussian 16 GINC-NODE10 SOFIA 9new-t optimization ES64L-G16RevA.03 25-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 60 62 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP OPT=(calcfc) SCF=tight gfinput Integral(SuperFineGrid) iop(1/8=5) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 3 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; g16 Output=9new-t.log Chk=9new-t.chk #UB3PW91/Def2SVP OPT=(calcfc) SCF=tight gfinput Integral(SuperFineGrid 1/8=5,10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/8=5,10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/8=5,18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 9new-t optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 2 7 7 7 8 8 9 9 10 10 11 11 12 18 19 5 3 4 5 6 18 8 12 13 9 14 10 18 11 15 12 16 17 19 20 0.973 2.3964 1.6569 1.9003 2.3599 1.9044 1.3913 1.3979 1.0888 1.4196 1.0916 1.4172 1.4065 1.3936 1.0859 1.3975 1.0862 1.0926 1.3973 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 3 4 4 4 5 5 6 1 8 8 12 7 7 9 8 8 10 9 9 11 10 10 12 7 7 11 2 2 9 18 2 2 2 2 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 18 18 19 4 5 6 18 5 6 18 6 18 18 2 12 13 13 9 14 14 10 18 18 11 15 15 12 16 16 11 17 17 9 19 19 20 98.0582 81.2575 159.3917 91.4152 123.4245 100.9774 111.6144 81.7143 124.9595 88.8804 112.0378 120.7822 119.0495 120.1614 120.1577 119.3772 120.4649 118.7582 119.7715 121.4702 119.9289 119.0559 120.9945 120.977 118.4989 120.524 119.384 120.5454 120.0703 133.9698 115.0585 110.9631 87.7737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 4 6 18 3 3 4 4 5 5 6 6 12 12 13 13 8 8 13 13 7 7 14 14 8 8 18 18 8 8 10 10 9 9 15 15 10 10 16 16 2 9 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 18 5 5 5 5 18 18 18 18 18 18 18 18 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 19 19 1 1 1 1 9 19 9 19 9 19 9 19 9 14 9 14 11 17 11 17 10 18 10 18 11 15 11 15 2 19 2 19 12 16 12 16 7 17 7 17 20 20 -16.0819 77.8423 175.569 -101.6642 96.179 -85.0072 -3.0637 175.7501 176.4934 -4.6929 -104.4322 74.3815 1.1072 -179.0636 -179.8457 -0.0165 -0.729 179.4701 -179.7655 0.4336 -1.1824 178.9244 178.9903 -0.9029 0.9045 179.2681 -179.2041 -0.8406 -10.2774 170.8734 169.8324 -9.0169 -0.5505 179.4567 -178.8817 1.1255 0.4492 -179.749 -179.5581 0.2437 -3.2261 175.8597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 259 A 242 A 438 259 1125.5485948862 20 1.00e+00 60 F Berny optimization. local minimum Step number 31 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00462 0.00743 0.01425 0.01712 0.01739 0.01910 0.02156 0.02312 0.02391 0.02663 0.02724 0.02855 0.02900 0.03076 0.05027 0.06622 0.06965 0.09046 0.10699 0.10786 0.11335 0.11647 0.12095 0.12415 0.12652 0.13794 0.14095 0.15861 0.18296 0.18718 0.19023 0.21206 0.24147 0.25236 0.28530 0.30269 0.31729 0.36413 0.36533 0.37177 0.37719 0.37928 0.39591 0.43035 0.45014 0.47148 0.48440 0.50543 0.50688 0.54760 0.57461 0.60481 0.63283 -5.28229238e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1.83286 4.42809 3.12430 3.57500 4.50472 4.31653 2.62241 2.64504 2.06403 2.67398 2.05959 2.67745 2.60410 2.62083 2.05828 2.64777 2.06466 2.06453 2.51886 1.87244 1.89964 1.52707 2.47928 1.50490 1.85641 1.89706 1.71994 1.52331 2.70561 1.44787 2.03067 2.10274 2.08378 2.09666 2.09101 2.09756 2.09429 2.08684 2.07491 2.12122 2.08881 2.08481 2.10945 2.10427 2.08455 2.09437 2.09256 2.09556 2.09506 2.24069 2.07356 1.96161 1.82868 -0.35299 1.54782 -2.83835 -1.67111 0.78046 -2.22065 -1.11329 2.16878 2.10334 -0.89778 -2.99718 0.28489 0.00429 3.11852 -3.13285 -0.01862 -0.01168 3.13343 3.12543 -0.01265 0.01054 3.13043 -3.10374 0.01615 -0.01807 3.13950 -3.13737 0.02021 0.36079 -2.91389 -2.80295 0.20555 0.01084 -3.12707 3.13622 -0.00169 0.00400 -3.14110 -3.14129 -0.00321 -0.21378 3.04680 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00002 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00005 0.00004 -0.00002 -0.00003 0.00024 -0.00016 -0.00023 0.00002 -0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00005 -0.00000 -0.00003 -0.00014 -0.00013 -0.00021 -0.00032 -0.00020 -0.00032 -0.00021 -0.00034 -0.00003 -0.00015 -0.00017 -0.00029 0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00006 -0.00008 -0.00000 -0.00003 0.00004 0.00007 0.00007 0.00009 0.00033 0.00045 0.00031 0.00043 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00018 0.00008 -0.00001 0.00003 0.00002 0.00006 -0.00002 -0.00017 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00010 0.00003 0.00012 -0.00009 0.00022 -0.00007 -0.00020 0.00013 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00007 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00009 -0.00005 -0.00004 0.00003 -0.00022 -0.00030 -0.00032 -0.00008 -0.00014 -0.00014 -0.00003 -0.00004 -0.00025 -0.00025 0.00002 0.00002 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00011 -0.00001 0.00006 -0.00003 -0.00002 -0.00011 -0.00010 -0.00019 -0.00019 -0.00012 -0.00011 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00007 -0.00000 -0.00000 0.00002 0.00004 0.00002 -0.00018 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00003 -0.00009 0.00001 0.00017 -0.00005 0.00020 -0.00009 0.00004 -0.00003 -0.00024 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00004 -0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00005 0.00000 -0.00004 0.00000 -0.00035 -0.00043 -0.00053 -0.00040 -0.00034 -0.00047 -0.00025 -0.00037 -0.00028 -0.00041 -0.00015 -0.00027 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00014 0.00026 0.00019 0.00031 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00012 0.00001 1.83286 4.42809 3.12432 3.57503 4.50474 4.31635 2.62241 2.64504 2.06403 2.67396 2.05959 2.67744 2.60417 2.62083 2.05828 2.64776 2.06466 2.06453 2.51882 1.87247 1.89956 1.52708 2.47945 1.50485 1.85661 1.89697 1.71998 1.52327 2.70537 1.44787 2.03066 2.10274 2.08378 2.09666 2.09100 2.09758 2.09429 2.08685 2.07495 2.12117 2.08881 2.08481 2.10945 2.10426 2.08455 2.09437 2.09257 2.09556 2.09505 2.24074 2.07356 1.96157 1.82868 -0.35335 1.54739 -2.83888 -1.67151 0.78012 -2.22112 -1.11354 2.16841 2.10305 -0.89819 -2.99733 0.28462 0.00431 3.11853 -3.13283 -0.01861 -0.01167 3.13341 3.12543 -0.01266 0.01052 3.13046 -3.10375 0.01618 -0.01806 3.13955 -3.13741 0.02020 0.36093 -2.91362 -2.80276 0.20587 0.01085 -3.12706 3.13619 -0.00171 0.00399 -3.14110 -3.14132 -0.00322 -0.21366 3.04681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001108 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.394135e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 2 7 7 7 8 8 9 9 10 10 11 11 12 18 19 5 3 4 5 6 18 8 12 13 9 14 10 18 11 15 12 16 17 19 20 0.9699 2.3432 1.6533 1.8918 2.3838 2.2842 1.3877 1.3997 1.0922 1.415 1.0899 1.4168 1.378 1.3869 1.0892 1.4011 1.0926 1.0925 1.3329 0.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 3 4 4 4 5 5 6 1 8 8 12 7 7 9 8 8 10 9 9 11 10 10 12 7 7 11 2 2 9 18 2 2 2 2 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 18 18 19 4 5 6 18 5 6 18 6 18 18 2 12 13 13 9 14 14 10 18 18 11 15 15 12 16 16 11 17 17 9 19 19 20 108.8415 87.4947 142.0522 86.2242 106.3643 108.6935 98.5455 87.279 155.02 82.9571 116.3488 120.478 119.3916 120.13 119.8059 120.1814 119.9942 119.567 118.8838 121.5371 119.6798 119.451 120.8628 120.5656 119.4358 119.9983 119.895 120.0668 120.0379 128.382 118.806 112.3921 104.7755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 4 6 18 3 3 4 4 5 5 6 6 12 12 13 13 8 8 13 13 7 7 14 14 8 8 18 18 8 8 10 10 9 9 15 15 10 10 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 5 5 5 5 18 18 18 18 18 18 18 18 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 19 1 1 1 1 9 19 9 19 9 19 9 19 9 14 9 14 11 17 11 17 10 18 10 18 11 15 11 15 2 19 2 19 12 16 12 16 7 17 7 17 20 -20.2251 88.6836 -162.6257 -95.7474 44.7172 -127.234 -63.7868 124.2619 120.5122 -51.439 -171.7258 16.323 0.2457 178.6779 -179.499 -1.0668 -0.6689 179.5321 179.074 -0.725 0.6041 179.3604 -177.8311 0.9253 -1.0355 179.8802 -179.7578 1.1579 20.6718 -166.9535 -160.5973 11.7773 0.6209 -179.1681 179.692 -0.097 0.2294 -179.9716 -179.9828 -0.1838 -12.2489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.438298 0.000000 2.435723 2.396450 0.000000 3.507225 1.656936 3.098653 0.000000 0.972972 1.900294 2.823073 3.134544 0.000000 3.764769 2.359934 4.679678 3.131122 2.808536 0.000000 7.093391 4.830871 5.502594 4.467479 6.701839 5.784868 0.000000 5.710320 3.444198 4.251077 3.229283 5.311525 4.580774 1.391266 0.000000 5.200026 3.053503 3.991229 3.531548 4.728183 3.977188 2.436291 1.419643 0.000000 6.303991 4.316371 5.124869 4.931450 5.811561 4.866054 2.800803 2.441241 1.417175 0.000000 7.574565 5.480556 6.193487 5.805115 7.101270 6.013627 2.413378 2.795784 2.433337 1.393574 0.000000 7.926734 5.703530 6.363465 5.628040 7.494395 6.419564 1.397927 2.424977 2.820117 2.428968 1.397518 0.000000 7.653773 5.418195 5.999134 4.738870 7.308638 6.441465 1.088829 2.142962 3.418053 3.889602 3.403304 2.160849 0.000000 5.229002 3.019984 3.802983 2.377846 4.894201 4.413336 2.148811 1.091644 2.185988 3.437322 3.887292 3.407805 2.455476 0.000000 6.306550 4.575313 5.378803 5.488109 5.793058 4.890638 3.886496 3.422930 2.163858 1.085882 2.163263 3.416459 4.975299 4.334165 0.000000 8.431536 6.421715 7.098377 6.849453 7.947038 6.795405 3.403309 3.881950 3.409282 2.136927 1.086221 2.162158 4.309244 4.973490 2.471221 0.000000 8.999552 6.768394 7.369251 6.589465 8.576263 7.438236 2.168027 3.415646 3.912673 3.415912 2.162610 1.092566 2.500270 4.308196 4.316302 2.496675 0.000000 3.883941 1.904364 3.097580 2.949013 3.374153 3.003376 3.716106 2.444666 1.406463 2.463260 3.728098 4.226427 4.585413 2.686162 2.690519 4.596747 5.318990 0.000000 4.094742 2.798737 3.652884 4.185003 3.598709 3.400575 4.740481 3.635187 2.310113 2.655291 4.046927 4.916022 5.716064 4.043175 2.292843 4.661818 5.976890 1.397256 0.000000 3.238795 2.296542 3.283712 3.873968 2.702872 2.892094 5.348024 4.109804 2.942759 3.544825 4.932616 5.696497 6.247590 4.286810 3.241959 5.597511 6.777286 1.667987 0.966860 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8094116 0.3278035 0.2961035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.479601 0.000000 2.710177 2.343244 0.000000 3.313908 1.653309 3.275137 0.000000 0.969907 1.891807 2.946554 2.841621 0.000000 3.905826 2.383793 4.470222 3.307903 2.972075 0.000000 6.676794 4.927310 4.334173 4.736175 6.579638 6.608872 0.000000 5.472183 3.563552 3.323802 3.475674 5.280378 5.241005 1.387717 0.000000 5.477523 3.320453 3.457989 3.706933 5.123405 4.464351 2.424896 1.415011 0.000000 6.717646 4.610461 4.568450 5.098659 6.361278 5.390022 2.804097 2.447094 1.416847 0.000000 7.717648 5.721202 5.334893 6.017934 7.464127 6.725797 2.424308 2.801996 2.424222 1.386884 0.000000 7.707467 5.859712 5.242423 5.876814 7.566040 7.256511 1.399695 2.419770 2.801090 2.421359 1.401138 0.000000 6.980195 5.454789 4.723914 5.031126 6.980577 7.324816 1.092239 2.146276 3.413467 3.896274 3.415478 2.164934 0.000000 4.773570 3.028562 2.940496 2.626655 4.623401 4.976369 2.152754 1.089886 2.175325 3.435797 3.891636 3.407968 2.471771 0.000000 7.028828 4.919461 5.080968 5.612715 6.590792 5.241783 3.893230 3.431411 2.170561 1.089194 2.158611 3.413397 4.985413 4.332851 0.000000 8.681771 6.694900 6.284541 7.064454 8.416709 7.515003 3.414717 3.894552 3.414040 2.146280 1.092574 2.165103 4.318595 4.984199 2.482621 0.000000 8.666169 6.904834 6.145410 6.849139 8.577419 8.347373 2.164476 3.407800 3.893580 3.408701 2.165466 1.092500 2.495341 4.307531 4.313875 2.494275 0.000000 4.598988 2.284209 3.162824 3.012204 4.078068 3.092702 3.672440 2.405201 1.378030 2.439035 3.693046 4.178831 4.548978 2.638660 2.682786 4.580568 5.271305 0.000000 5.373932 3.150938 4.221475 4.031112 4.730844 2.931977 4.667693 3.553912 2.252794 2.638896 4.020825 4.861108 5.641222 3.932888 2.321086 4.673423 5.926468 1.332921 0.000000 5.000932 2.896913 4.377214 3.880603 4.246469 2.035733 5.460588 4.237315 3.070232 3.621617 5.001733 5.782510 6.370992 4.406202 3.284233 5.663460 6.859950 1.852600 0.990853 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8743441 0.3203466 0.2676797 2.0288 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=881954395. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 3.50D-14 1.59D-09 XBig12= 6.10D-01 2.94D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.50D-14 1.59D-09 XBig12= 1.55D-01 1.60D-01. 57 vectors produced by pass 2 Test12= 3.50D-14 1.59D-09 XBig12= 1.12D-02 1.73D-02. 57 vectors produced by pass 3 Test12= 3.50D-14 1.59D-09 XBig12= 2.65D-04 1.87D-03. 57 vectors produced by pass 4 Test12= 3.50D-14 1.59D-09 XBig12= 3.49D-06 2.67D-04. 57 vectors produced by pass 5 Test12= 3.50D-14 1.59D-09 XBig12= 3.36D-08 2.19D-05. 55 vectors produced by pass 6 Test12= 3.50D-14 1.59D-09 XBig12= 2.11D-10 1.75D-06. 35 vectors produced by pass 7 Test12= 3.50D-14 1.59D-09 XBig12= 1.14D-12 1.19D-07. 6 vectors produced by pass 8 Test12= 3.50D-14 1.59D-09 XBig12= 4.98D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 438 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 1 -0.000822585 0.002467473 -0.000082895 0.092375304 -0.066281608 0.047940513 -0.009850082 0.002637779 -0.002809928 -0.000901832 -0.005739176 0.007852708 0.009582642 -0.000623985 -0.003695092 -0.009392350 0.004222568 -0.001119823 0.006853422 -0.001016714 -0.001814885 -0.002176729 -0.003234152 0.004546213 0.022568281 -0.005521944 0.000393839 -0.004863400 0.000880787 0.001007374 0.012942937 0.004062005 -0.003810491 -0.001070689 -0.000944709 0.001319347 -0.000499321 -0.001911165 0.000961833 0.000784330 0.001094895 0.000116982 -0.000611926 0.002425419 -0.001605057 -0.003182434 0.002636746 -0.001097149 0.000389648 -0.000216490 0.000360503 -0.147035679 0.056654727 -0.050184078 0.014288002 -0.034934129 0.028741359 0.020622461 0.043341674 -0.027021271 0.147035679 0.028627845 2.0292 2.0299 2.0311 2.0322 2.0332 2.0340 2.0344 2.0351 2.0356 2.0365 2.0358 2.0349 2.0295 2.0345 2.0337 2.0331 2.0315 2.0317 2.0299 2.0305 2.0302 2.0295 2.0293 2.0291 2.0291 2.0292 2.0294 2.0294 2.0294 11 -1501.12281240 2.0294 PT60779.500S 2023-05-25T20:00:20.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1228124 2.02937 0. 2.00047 8.302E-9 1.822E-5 C01 [X(C6H7Cl2Mo1N1O3)] 2.0697365 0.0782182 0.7113928 -0.000006966 -0.000005626 -0.000037703 -0.000001300 0.000012176 -0.000033978 -0.000021545 -0.000007556 -0.000012344 0.000013542 -0.000000472 -0.000016988 0.000008069 0.000007653 -0.000069111 0.000005458 -0.000000845 -0.000035970 0.000001703 0.000000746 0.000022693 0.000004531 -0.000000074 0.000007746 -0.000017230 -0.000006334 0.000017333 -0.000002484 0.000000051 0.000014888 -0.000010534 -0.000000467 0.000029866 -0.000000854 0.000001189 0.000033464 0.000008970 0.000000618 0.000025203 0.000012141 0.000000296 -0.000000881 -0.000008949 0.000000376 0.000013006 -0.000010591 -0.000000059 0.000038643 -0.000001734 0.000000708 0.000044154 0.000029576 0.000001048 -0.000013939 -0.000003015 -0.000006710 -0.000013472 0.000001211 0.000003281 -0.000012608 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Chk=9new-t.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 9new-t wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "9new-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1114.2769180967 20 20 20 1.00e+00 60 F 0.000000 2.479601 0.000000 2.710177 2.343244 0.000000 3.313908 1.653309 3.275137 0.000000 0.969907 1.891807 2.946554 2.841621 0.000000 3.905826 2.383793 4.470222 3.307903 2.972075 0.000000 6.676794 4.927310 4.334173 4.736175 6.579638 6.608872 0.000000 5.472183 3.563552 3.323802 3.475674 5.280378 5.241005 1.387717 0.000000 5.477523 3.320453 3.457989 3.706933 5.123405 4.464351 2.424896 1.415011 0.000000 6.717646 4.610461 4.568450 5.098659 6.361278 5.390022 2.804097 2.447094 1.416847 0.000000 7.717648 5.721202 5.334893 6.017934 7.464127 6.725797 2.424308 2.801996 2.424222 1.386884 0.000000 7.707467 5.859712 5.242423 5.876814 7.566040 7.256511 1.399695 2.419770 2.801090 2.421359 1.401138 0.000000 6.980195 5.454789 4.723914 5.031126 6.980577 7.324816 1.092239 2.146276 3.413467 3.896274 3.415478 2.164934 0.000000 4.773570 3.028562 2.940496 2.626655 4.623401 4.976369 2.152754 1.089886 2.175325 3.435797 3.891636 3.407968 2.471771 0.000000 7.028828 4.919461 5.080968 5.612715 6.590792 5.241783 3.893230 3.431411 2.170561 1.089194 2.158611 3.413397 4.985413 4.332851 0.000000 8.681771 6.694900 6.284541 7.064454 8.416709 7.515003 3.414717 3.894552 3.414040 2.146280 1.092574 2.165103 4.318595 4.984199 2.482621 0.000000 8.666169 6.904834 6.145410 6.849139 8.577419 8.347373 2.164476 3.407800 3.893580 3.408701 2.165466 1.092500 2.495341 4.307531 4.313875 2.494275 0.000000 4.598988 2.284209 3.162824 3.012204 4.078068 3.092702 3.672440 2.405201 1.378030 2.439035 3.693046 4.178831 4.548978 2.638660 2.682786 4.580568 5.271305 0.000000 5.373932 3.150938 4.221475 4.031112 4.730844 2.931977 4.667693 3.553912 2.252794 2.638896 4.020825 4.861108 5.641222 3.932888 2.321086 4.673423 5.926468 1.332921 0.000000 5.000932 2.896913 4.377214 3.880603 4.246469 2.035733 5.460588 4.237315 3.070232 3.621617 5.001733 5.782510 6.370992 4.406202 3.284233 5.663460 6.859950 1.852600 0.990853 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8743441 0.3203466 0.2676797 1 -1501.12281240 2.0294 PT5984.100S 2023-05-25T20:06:35.000 GINC-NODE10 SOFIA 2023-05-25T00:00:00.000 0 9new-t wfn stability 0 3 Version=ES64L-G16RevA.03 HF=-1501.1228124 S2=2.02937 S2-1=0. S2A=2.00047 RMSD=3.223e-09 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 2.9557122495 -1.965362201 -0.6611689583 0 1.2681660522 -0.4046813112 0.2688215409 0 0.3313815164 -1.8426191375 -1.3266609007 0 0.9346325642 -0.9917772686 1.777961632 0 2.9580818265 -1.1047178487 -0.2139485282 0 2.3365770464 1.7145158292 0.4923672738 0 -3.5919874418 -1.204556566 0.4010852072 0 -2.2705514996 -0.7836230155 0.4498893428 0 -1.9135357115 0.4764818561 -0.0857718763 0 -2.9135362506 1.3024601308 -0.6560471658 0 -4.2266263999 0.858532979 -0.7026196668 0 -4.5743948963 -0.3937110069 -0.1790455868 0 -3.8614433377 -2.1748942053 0.8239620936 0 -1.5132525321 -1.4093511305 0.9219215523 0 -2.6369365131 2.2728892424 -1.0660515595 0 -4.992163432 1.4929561971 -1.1555847858 0 -5.6113649611 -0.7350506899 -0.2207146319 0 -0.5981858054 0.8812622872 -0.015238214 0 -0.4495738188 2.1758443413 -0.2956849145 0 0.5084962748 2.3628795378 -0.1256566343 Gaussian 16 GINC-NODE10 SOFIA 9new-t frequency and population ES64L-G16RevA.03 25-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Chk=9new-t.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 9new-t frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "9new-t.chk" Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 2 7 7 7 8 8 9 9 10 10 11 11 12 18 19 5 3 4 5 6 18 8 12 13 9 14 10 18 11 15 12 16 17 19 20 0.9699 2.3432 1.6533 1.8918 2.3838 2.2842 1.3877 1.3997 1.0922 1.415 1.0899 1.4168 1.378 1.3869 1.0892 1.4011 1.0926 1.0925 1.3329 0.9909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 3 4 4 4 5 5 6 1 8 8 12 7 7 9 8 8 10 9 9 11 10 10 12 7 7 11 2 2 9 18 2 2 2 2 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 18 18 19 4 5 6 18 5 6 18 6 18 18 2 12 13 13 9 14 14 10 18 18 11 15 15 12 16 16 11 17 17 9 19 19 20 108.8415 87.4947 142.0522 86.2242 106.3643 108.6935 98.5455 87.279 155.02 82.9571 116.3488 120.478 119.3916 120.13 119.8059 120.1814 119.9942 119.567 118.8838 121.5371 119.6798 119.451 120.8628 120.5656 119.4358 119.9983 119.895 120.0668 120.0379 128.382 118.806 112.3921 104.7755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 4 6 18 3 3 4 4 5 5 6 6 12 12 13 13 8 8 13 13 7 7 14 14 8 8 18 18 8 8 10 10 9 9 15 15 10 10 16 16 2 9 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 18 5 5 5 5 18 18 18 18 18 18 18 18 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 19 19 1 1 1 1 9 19 9 19 9 19 9 19 9 14 9 14 11 17 11 17 10 18 10 18 11 15 11 15 2 19 2 19 12 16 12 16 7 17 7 17 20 20 -20.2251 88.6836 -162.6257 -95.7474 44.7172 -127.234 -63.7868 124.2619 120.5122 -51.439 -171.7258 16.323 0.2457 178.6779 -179.499 -1.0668 -0.6689 179.5321 179.074 -0.725 0.6041 179.3604 -177.8311 0.9253 -1.0355 179.8802 -179.7578 1.1579 20.6718 -166.9535 -160.5973 11.7773 0.6209 -179.1681 179.692 -0.097 0.2294 -179.9716 -179.9828 -0.1838 -12.2489 174.5686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00341 0.00417 0.00748 0.01461 0.01528 0.01708 0.01803 0.02226 0.02309 0.02444 0.02684 0.02785 0.02846 0.02939 0.04221 0.06009 0.06370 0.06734 0.08272 0.09900 0.10751 0.11121 0.11312 0.11506 0.12111 0.12261 0.13357 0.13929 0.15097 0.18253 0.18938 0.18987 0.21941 0.22341 0.23681 0.26866 0.29817 0.31758 0.36140 0.36305 0.36443 0.36506 0.37235 0.38554 0.40106 0.43539 0.45116 0.46321 0.48725 0.51780 0.52119 0.54569 0.59077 0.60614 Angle between quadratic step and forces= 68.18 degrees. 1 2 0.00025751 0.00000012 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1.83286 4.42809 3.12430 3.57500 4.50472 4.31653 2.62241 2.64504 2.06403 2.67398 2.05959 2.67745 2.60410 2.62083 2.05828 2.64777 2.06466 2.06453 2.51886 1.87244 1.89964 1.52707 2.47928 1.50490 1.85641 1.89706 1.71994 1.52331 2.70561 1.44787 2.03067 2.10274 2.08378 2.09666 2.09101 2.09756 2.09429 2.08684 2.07491 2.12122 2.08881 2.08481 2.10945 2.10427 2.08455 2.09437 2.09256 2.09556 2.09506 2.24069 2.07356 1.96161 1.82868 -0.35299 1.54782 -2.83835 -1.67111 0.78046 -2.22065 -1.11329 2.16878 2.10334 -0.89778 -2.99718 0.28489 0.00429 3.11852 -3.13285 -0.01862 -0.01168 3.13343 3.12543 -0.01265 0.01054 3.13043 -3.10374 0.01615 -0.01807 3.13950 -3.13737 0.02021 0.36079 -2.91389 -2.80295 0.20555 0.01084 -3.12707 3.13622 -0.00169 0.00400 -3.14110 -3.14129 -0.00321 -0.21378 3.04680 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00008 0.00003 -0.00029 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00008 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00010 0.00002 0.00025 -0.00003 0.00013 -0.00015 0.00003 -0.00004 -0.00016 0.00005 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00007 -0.00003 -0.00004 0.00002 -0.00104 -0.00113 -0.00130 -0.00110 -0.00035 -0.00034 -0.00025 -0.00024 -0.00027 -0.00026 -0.00009 -0.00009 0.00003 0.00006 0.00001 0.00003 -0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00004 -0.00008 0.00001 0.00003 0.00006 -0.00006 -0.00003 0.00019 0.00018 0.00029 0.00028 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00017 -0.00018 0.00000 0.00003 0.00001 0.00008 0.00003 -0.00029 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00008 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00010 0.00002 0.00025 -0.00003 0.00013 -0.00015 0.00003 -0.00004 -0.00016 0.00005 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00007 -0.00003 -0.00004 0.00002 -0.00104 -0.00113 -0.00130 -0.00110 -0.00035 -0.00034 -0.00025 -0.00024 -0.00027 -0.00026 -0.00009 -0.00009 0.00003 0.00006 0.00001 0.00003 -0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00004 -0.00008 0.00001 0.00003 0.00006 -0.00006 -0.00003 0.00019 0.00018 0.00029 0.00028 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00017 -0.00018 1.83286 4.42812 3.12431 3.57507 4.50475 4.31624 2.62242 2.64504 2.06403 2.67396 2.05959 2.67744 2.60418 2.62084 2.05828 2.64776 2.06466 2.06453 2.51884 1.87246 1.89955 1.52709 2.47953 1.50487 1.85653 1.89691 1.71998 1.52326 2.70545 1.44793 2.03061 2.10274 2.08378 2.09666 2.09100 2.09759 2.09428 2.08685 2.07495 2.12117 2.08881 2.08481 2.10946 2.10426 2.08455 2.09437 2.09257 2.09556 2.09505 2.24076 2.07352 1.96157 1.82870 -0.35403 1.54669 -2.83965 -1.67221 0.78012 -2.22099 -1.11354 2.16854 2.10306 -0.89804 -2.99727 0.28480 0.00432 3.11858 -3.13284 -0.01858 -0.01168 3.13340 3.12546 -0.01265 0.01049 3.13047 -3.10382 0.01616 -0.01804 3.13956 -3.13743 0.02018 0.36098 -2.91370 -2.80267 0.20583 0.01084 -3.12705 3.13619 -0.00170 0.00399 -3.14109 -3.14133 -0.00322 -0.21396 3.04662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001335 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.811900e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 2 7 7 7 8 8 9 9 10 10 11 11 12 18 19 5 3 4 5 6 18 8 12 13 9 14 10 18 11 15 12 16 17 19 20 0.9699 2.3432 1.6533 1.8918 2.3838 2.2842 1.3877 1.3997 1.0922 1.415 1.0899 1.4168 1.378 1.3869 1.0892 1.4011 1.0926 1.0925 1.3329 0.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 3 4 4 4 5 5 6 1 8 8 12 7 7 9 8 8 10 9 9 11 10 10 12 7 7 11 2 2 9 18 2 2 2 2 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 18 18 19 4 5 6 18 5 6 18 6 18 18 2 12 13 13 9 14 14 10 18 18 11 15 15 12 16 16 11 17 17 9 19 19 20 108.8415 87.4947 142.0522 86.2242 106.3643 108.6935 98.5455 87.279 155.02 82.9571 116.3488 120.478 119.3916 120.13 119.8059 120.1814 119.9942 119.567 118.8838 121.5371 119.6798 119.451 120.8628 120.5656 119.4358 119.9983 119.895 120.0668 120.0379 128.382 118.806 112.3921 104.7755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 4 6 18 3 3 4 4 5 5 6 6 12 12 13 13 8 8 13 13 7 7 14 14 8 8 18 18 8 8 10 10 9 9 15 15 10 10 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 5 5 5 5 18 18 18 18 18 18 18 18 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 19 1 1 1 1 9 19 9 19 9 19 9 19 9 14 9 14 11 17 11 17 10 18 10 18 11 15 11 15 2 19 2 19 12 16 12 16 7 17 7 17 20 -20.2251 88.6836 -162.6257 -95.7474 44.7172 -127.234 -63.7868 124.2619 120.5122 -51.439 -171.7258 16.323 0.2457 178.6779 -179.499 -1.0668 -0.6689 179.5321 179.074 -0.725 0.6041 179.3604 -177.8311 0.9253 -1.0355 179.8802 -179.7578 1.1579 20.6718 -166.9535 -160.5973 11.7773 0.6209 -179.1681 179.692 -0.097 0.2294 -179.9716 -179.9828 -0.1838 -12.2489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1114.2769180967 20 20 20 1.00e+00 60 F 0.000000 2.479601 0.000000 2.710177 2.343244 0.000000 3.313908 1.653309 3.275137 0.000000 0.969907 1.891807 2.946554 2.841621 0.000000 3.905826 2.383793 4.470222 3.307903 2.972075 0.000000 6.676794 4.927310 4.334173 4.736175 6.579638 6.608872 0.000000 5.472183 3.563552 3.323802 3.475674 5.280378 5.241005 1.387717 0.000000 5.477523 3.320453 3.457989 3.706933 5.123405 4.464351 2.424896 1.415011 0.000000 6.717646 4.610461 4.568450 5.098659 6.361278 5.390022 2.804097 2.447094 1.416847 0.000000 7.717648 5.721202 5.334893 6.017934 7.464127 6.725797 2.424308 2.801996 2.424222 1.386884 0.000000 7.707467 5.859712 5.242423 5.876814 7.566040 7.256511 1.399695 2.419770 2.801090 2.421359 1.401138 0.000000 6.980195 5.454789 4.723914 5.031126 6.980577 7.324816 1.092239 2.146276 3.413467 3.896274 3.415478 2.164934 0.000000 4.773570 3.028562 2.940496 2.626655 4.623401 4.976369 2.152754 1.089886 2.175325 3.435797 3.891636 3.407968 2.471771 0.000000 7.028828 4.919461 5.080968 5.612715 6.590792 5.241783 3.893230 3.431411 2.170561 1.089194 2.158611 3.413397 4.985413 4.332851 0.000000 8.681771 6.694900 6.284541 7.064454 8.416709 7.515003 3.414717 3.894552 3.414040 2.146280 1.092574 2.165103 4.318595 4.984199 2.482621 0.000000 8.666169 6.904834 6.145410 6.849139 8.577419 8.347373 2.164476 3.407800 3.893580 3.408701 2.165466 1.092500 2.495341 4.307531 4.313875 2.494275 0.000000 4.598988 2.284209 3.162824 3.012204 4.078068 3.092702 3.672440 2.405201 1.378030 2.439035 3.693046 4.178831 4.548978 2.638660 2.682786 4.580568 5.271305 0.000000 5.373932 3.150938 4.221475 4.031112 4.730844 2.931977 4.667693 3.553912 2.252794 2.638896 4.020825 4.861108 5.641222 3.932888 2.321086 4.673423 5.926468 1.332921 0.000000 5.000932 2.896913 4.377214 3.880603 4.246469 2.035733 5.460588 4.237315 3.070232 3.621617 5.001733 5.782510 6.370992 4.406202 3.284233 5.663460 6.859950 1.852600 0.990853 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8743441 0.3203466 0.2676797 1 -1501.12281240 2.0294 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=881954395. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.50D-14 1.59D-09 XBig12= 5.40D+02 1.12D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.50D-14 1.59D-09 XBig12= 1.73D+02 2.28D+00. 60 vectors produced by pass 2 Test12= 3.50D-14 1.59D-09 XBig12= 1.34D+01 4.49D-01. 60 vectors produced by pass 3 Test12= 3.50D-14 1.59D-09 XBig12= 2.60D-01 8.74D-02. 60 vectors produced by pass 4 Test12= 3.50D-14 1.59D-09 XBig12= 3.41D-03 1.00D-02. 60 vectors produced by pass 5 Test12= 3.50D-14 1.59D-09 XBig12= 3.12D-05 6.90D-04. 56 vectors produced by pass 6 Test12= 3.50D-14 1.59D-09 XBig12= 1.93D-07 7.41D-05. 30 vectors produced by pass 7 Test12= 3.50D-14 1.59D-09 XBig12= 9.30D-10 4.22D-06. 5 vectors produced by pass 8 Test12= 3.50D-14 1.59D-09 XBig12= 4.56D-12 1.80D-07. 3 vectors produced by pass 9 Test12= 3.50D-14 1.59D-09 XBig12= 1.96D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 63 vectors. Isotropic polarizability for W= 0.000000 167.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8381.600S 2023-05-25T20:15:21.000 -3.5620 -0.0027 -0.0022 -0.0013 15.5235 35.1387 48.8190 85.5338 94.8980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.0893 67.0622 92.6045 108.4133 135.8727 153.6716 168.6293 188.2272 196.9326 206.2277 239.6340 285.2610 317.4231 344.2854 359.6893 396.7826 414.2939 418.4038 474.0816 522.8487 616.3562 657.0956 679.7046 680.9584 700.0994 773.1851 789.2422 831.4425 871.3312 936.9755 996.5392 999.6445 1023.0688 1045.9612 1064.2460 1110.3137 1167.2198 1172.4897 1203.7211 1263.9950 1329.7016 1393.9267 1477.5680 1495.5960 1525.6291 1619.1971 1638.4604 3202.6453 3212.0715 3221.6424 3239.4612 3250.0984 3352.0518 3792.1876 5.8521 7.1166 7.7191 9.4210 12.2150 6.9182 11.3833 11.6098 7.4720 13.2953 7.9132 7.8202 11.3785 7.2648 9.7193 9.1639 2.9246 1.3008 6.3840 3.2970 6.4315 4.6051 2.5212 3.0192 1.1903 1.1162 2.0330 1.2653 4.9875 1.4330 3.7098 1.5112 1.3503 2.1160 16.7495 1.4682 1.0851 1.2733 5.9015 3.2213 1.3888 6.8466 2.2152 2.1906 1.4287 5.4980 5.5804 1.0875 1.0922 1.0975 1.0955 1.0942 1.0691 1.0658 0.0080 0.0189 0.0390 0.0652 0.1329 0.0963 0.1907 0.2423 0.1707 0.3332 0.2677 0.3749 0.6755 0.5074 0.7409 0.8500 0.2958 0.1342 0.8454 0.5310 1.4396 1.1715 0.6863 0.8249 0.3437 0.3932 0.7461 0.5154 2.2310 0.7413 2.1707 0.8898 0.8327 1.3640 11.1773 1.0664 0.8710 1.0314 5.0381 3.0323 1.4467 7.8380 2.8494 2.8870 1.9593 8.4928 8.8264 6.5717 6.6392 6.7111 6.7733 6.8101 7.0774 9.0307 0.0799 0.0633 0.0868 0.7297 2.4358 0.3775 0.7217 33.2576 0.8736 0.8380 4.5829 15.9516 22.2761 3.4946 30.2038 96.1095 4.4763 116.6859 1.4840 15.4095 0.7643 24.8220 119.4346 305.8237 5.9758 112.8022 47.6554 1.2710 53.2865 2.3929 6.9458 0.8273 0.2950 5.1574 181.3959 19.2386 2.6397 17.9130 163.3052 157.9311 10.6573 5.5279 11.0451 6.8420 136.0412 5.8136 25.7280 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-0.000013497 0.000001255 0.000003284 -0.000012594 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Chk=9new-t.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 9new-t NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "9new-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1114.2769180967 20 20 20 1.00e+00 60 F 0.000000 2.479601 0.000000 2.710177 2.343244 0.000000 3.313908 1.653309 3.275137 0.000000 0.969907 1.891807 2.946554 2.841621 0.000000 3.905826 2.383793 4.470222 3.307903 2.972075 0.000000 6.676794 4.927310 4.334173 4.736175 6.579638 6.608872 0.000000 5.472183 3.563552 3.323802 3.475674 5.280378 5.241005 1.387717 0.000000 5.477523 3.320453 3.457989 3.706933 5.123405 4.464351 2.424896 1.415011 0.000000 6.717646 4.610461 4.568450 5.098659 6.361278 5.390022 2.804097 2.447094 1.416847 0.000000 7.717648 5.721202 5.334893 6.017934 7.464127 6.725797 2.424308 2.801996 2.424222 1.386884 0.000000 7.707467 5.859712 5.242423 5.876814 7.566040 7.256511 1.399695 2.419770 2.801090 2.421359 1.401138 0.000000 6.980195 5.454789 4.723914 5.031126 6.980577 7.324816 1.092239 2.146276 3.413467 3.896274 3.415478 2.164934 0.000000 4.773570 3.028562 2.940496 2.626655 4.623401 4.976369 2.152754 1.089886 2.175325 3.435797 3.891636 3.407968 2.471771 0.000000 7.028828 4.919461 5.080968 5.612715 6.590792 5.241783 3.893230 3.431411 2.170561 1.089194 2.158611 3.413397 4.985413 4.332851 0.000000 8.681771 6.694900 6.284541 7.064454 8.416709 7.515003 3.414717 3.894552 3.414040 2.146280 1.092574 2.165103 4.318595 4.984199 2.482621 0.000000 8.666169 6.904834 6.145410 6.849139 8.577419 8.347373 2.164476 3.407800 3.893580 3.408701 2.165466 1.092500 2.495341 4.307531 4.313875 2.494275 0.000000 4.598988 2.284209 3.162824 3.012204 4.078068 3.092702 3.672440 2.405201 1.378030 2.439035 3.693046 4.178831 4.548978 2.638660 2.682786 4.580568 5.271305 0.000000 5.373932 3.150938 4.221475 4.031112 4.730844 2.931977 4.667693 3.553912 2.252794 2.638896 4.020825 4.861108 5.641222 3.932888 2.321086 4.673423 5.926468 1.332921 0.000000 5.000932 2.896913 4.377214 3.880603 4.246469 2.035733 5.460588 4.237315 3.070232 3.621617 5.001733 5.782510 6.370992 4.406202 3.284233 5.663460 6.859950 1.852600 0.990853 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8743441 0.3203466 0.2676797 1 -1501.12281240 2.0294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 H Mo Cl O O Cl C C C C C C H H H H H N O H 1 95 35 17 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 1 0.01135 -0.00000 0.01048 -0.02043 0.06286 0.00464 -0.02767 0.03766 -0.04853 0.03483 -0.02626 0.03930 0.00143 -0.00300 -0.00293 0.00132 -0.00334 0.16560 0.08443 -0.00240 25.36030 0.00055 2.29853 6.19321 -19.05219 1.01635 -15.55333 21.17017 -27.27730 19.58012 -14.75827 22.09115 3.19607 -6.69467 -6.55667 2.93945 -7.46728 26.75352 -25.59059 -5.35615 9.04919 0.00020 0.82017 2.20989 -6.79830 0.36266 -5.54981 7.55404 -9.73322 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0.9472 0.1203 0.2971 -0.1809 -0.5645 0.8054 -0.0972 -0.087 0.1842 -13.044 -11.679 24.722 -4.654 -4.167 8.822 -4.351 -3.896 8.247 10 C 13 -0.0944 -0.5016 0.8599 0.4899 0.7285 0.4788 0.8667 -0.4665 -0.177 -0.088 0.0394 0.0487 -11.814 5.285 6.53 -4.216 1.886 2.33 -3.941 1.763 2.178 11 C 13 0.2931 0.8155 0.499 0.9498 -0.3081 -0.0543 -0.1094 -0.4899 0.8649 -0.1189 -0.1062 0.2252 -15.961 -14.257 30.218 -5.695 -5.087 10.783 -5.324 -4.756 10.08 12 C 13 -0.0819 -0.574 0.8148 0.0316 0.8156 0.5777 0.9961 -0.0731 0.0486 -0.0044 -0.0023 0.0066 -2.337 -1.21 3.547 -0.834 -0.432 1.266 -0.78 -0.404 1.183 13 H 1 0.1781 -0.5971 0.7821 0.6159 -0.5522 -0.5619 0.7674 0.5818 0.2694 -0.0101 0.0026 0.0075 -5.396 1.4 3.997 -1.925 0.499 1.426 -1.8 0.467 1.333 14 H 1 0.1629 -0.5396 0.826 0.9684 -0.0728 -0.2385 0.1888 0.8388 0.5107 -0.0066 -0.0036 0.0102 -3.531 -1.925 5.457 -1.26 -0.687 1.947 -1.178 -0.642 1.82 15 H 1 -0.095 -0.5143 0.8523 0.6511 0.6156 0.4441 0.7531 -0.5971 -0.2763 -0.004 -9.0E-4 0.0049 -2.148 -0.463 2.611 -0.766 -0.165 0.932 -0.716 -0.154 0.871 16 H 1 0.3259 0.7966 0.5091 -0.1044 -0.5049 0.8568 0.9396 -0.3324 -0.0814 -0.0158 -0.0013 0.0171 -8.454 -0.676 9.13 -3.017 -0.241 3.258 -2.82 -0.226 3.046 17 H 1 -0.2209 0.935 0.2775 0.9752 0.2083 0.0747 -0.012 -0.2871 0.9578 -0.6892 -0.6719 1.3611 -26.579 -25.916 52.495 -9.484 -9.247 18.731 -8.866 -8.645 17.51 18 N 14 0.6198 0.7323 0.282 0.7816 -0.6083 -0.1381 -0.0704 -0.306 0.9494 -0.4777 -0.4563 0.934 34.563 33.02 -67.583 12.333 11.782 -24.115 11.529 11.014 -22.543 19 O 17 5.4947 0.2434 0.8566 5.5664 -95.6113 -100.9100 -108.2295 3.3202 -2.9573 4.0674 5.9723 0.6735 -6.6459 3.3202 -2.9573 4.0674 41.7008 -9.2089 1.5908 -25.5282 -23.0622 5.9131 -27.6252 0.2558 -0.0725 16.6196 -3158.0214 -1062.4603 -428.7050 53.0650 23.8684 41.4877 18.2211 5.1339 0.6908 -710.0893 -669.7195 -246.8312 35.0334 -11.6180 3.7912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE10 SOFIA 2023-05-25T00:00:00.000 0 9new-t NBO analysis 0 3 Version=ES64L-G16RevA.03 State=3-A HF=-1501.1228124 S2=2.02937 S2-1=0. S2A=2.00047 RMSD=9.541e-09 Dipole=-2.1208759,0.1873242,-0.5126093 Quadrupole=4.674016,1.1631389,-5.8371549,-2.1157367,-1.6082561,-2.5620795 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 2.9557122495 -1.965362201 -0.6611689583 0 1.2681660522 -0.4046813112 0.2688215409 0 0.3313815164 -1.8426191375 -1.3266609007 0 0.9346325642 -0.9917772686 1.777961632 0 2.9580818265 -1.1047178487 -0.2139485282 0 2.3365770464 1.7145158292 0.4923672738 0 -3.5919874418 -1.204556566 0.4010852072 0 -2.2705514996 -0.7836230155 0.4498893428 0 -1.9135357115 0.4764818561 -0.0857718763 0 -2.9135362506 1.3024601308 -0.6560471658 0 -4.2266263999 0.858532979 -0.7026196668 0 -4.5743948963 -0.3937110069 -0.1790455868 0 -3.8614433377 -2.1748942053 0.8239620936 0 -1.5132525321 -1.4093511305 0.9219215523 0 -2.6369365131 2.2728892424 -1.0660515595 0 -4.992163432 1.4929561971 -1.1555847858 0 -5.6113649611 -0.7350506899 -0.2207146319 0 -0.5981858054 0.8812622872 -0.015238214 0 -0.4495738188 2.1758443413 -0.2956849145 0 0.5084962748 2.3628795378 -0.1256566343 Gaussian 16 25-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Chk=9new-t.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 9new-t wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "9new-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 259 A 242 A 242 438 259 62 60 1114.2769180967 20 20 20 1.00e+00 60 F 0.000000 2.479601 0.000000 2.710177 2.343244 0.000000 3.313908 1.653309 3.275137 0.000000 0.969907 1.891807 2.946554 2.841621 0.000000 3.905826 2.383793 4.470222 3.307903 2.972075 0.000000 6.676794 4.927310 4.334173 4.736175 6.579638 6.608872 0.000000 5.472183 3.563552 3.323802 3.475674 5.280378 5.241005 1.387717 0.000000 5.477523 3.320453 3.457989 3.706933 5.123405 4.464351 2.424896 1.415011 0.000000 6.717646 4.610461 4.568450 5.098659 6.361278 5.390022 2.804097 2.447094 1.416847 0.000000 7.717648 5.721202 5.334893 6.017934 7.464127 6.725797 2.424308 2.801996 2.424222 1.386884 0.000000 7.707467 5.859712 5.242423 5.876814 7.566040 7.256511 1.399695 2.419770 2.801090 2.421359 1.401138 0.000000 6.980195 5.454789 4.723914 5.031126 6.980577 7.324816 1.092239 2.146276 3.413467 3.896274 3.415478 2.164934 0.000000 4.773570 3.028562 2.940496 2.626655 4.623401 4.976369 2.152754 1.089886 2.175325 3.435797 3.891636 3.407968 2.471771 0.000000 7.028828 4.919461 5.080968 5.612715 6.590792 5.241783 3.893230 3.431411 2.170561 1.089194 2.158611 3.413397 4.985413 4.332851 0.000000 8.681771 6.694900 6.284541 7.064454 8.416709 7.515003 3.414717 3.894552 3.414040 2.146280 1.092574 2.165103 4.318595 4.984199 2.482621 0.000000 8.666169 6.904834 6.145410 6.849139 8.577419 8.347373 2.164476 3.407800 3.893580 3.408701 2.165466 1.092500 2.495341 4.307531 4.313875 2.494275 0.000000 4.598988 2.284209 3.162824 3.012204 4.078068 3.092702 3.672440 2.405201 1.378030 2.439035 3.693046 4.178831 4.548978 2.638660 2.682786 4.580568 5.271305 0.000000 5.373932 3.150938 4.221475 4.031112 4.730844 2.931977 4.667693 3.553912 2.252794 2.638896 4.020825 4.861108 5.641222 3.932888 2.321086 4.673423 5.926468 1.332921 0.000000 5.000932 2.896913 4.377214 3.880603 4.246469 2.035733 5.460588 4.237315 3.070232 3.621617 5.001733 5.782510 6.370992 4.406202 3.284233 5.663460 6.859950 1.852600 0.990853 0.000000 C6H7Cl2MoNO3(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:12,7,11,8,10,9,18,19;3;6;2;5;4/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;;/rA:20HMoClO1OClC3C3C3C3C3C3HHHHHNOH/rB:;s2;s2;s1s2;s2;;s7;s8;s9;s10;s7s11;s7;s8;s10;s11;s12;s2s9;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0.8743441 0.3203466 0.2676797 3 -1501.12281240 2.0294 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.480575 -101.473170 -19.222297 -19.184032 -19.136990 -14.446780 -10.246207 -10.211436 -10.209302 -10.208604 -10.203627 -10.202383 -9.456549 -9.449320 -7.217903 -7.214956 -7.213629 -7.211099 -7.207107 -7.206604 -2.691145 -1.708335 -1.685604 -1.685088 -1.163802 -0.969138 -0.935306 -0.913832 -0.852784 -0.809967 -0.798479 -0.774213 -0.741029 -0.646896 -0.624488 -0.576832 -0.565160 -0.513989 -0.510814 -0.508407 -0.479820 -0.464481 -0.451342 -0.440920 -0.433988 -0.426632 -0.407007 -0.403708 -0.398456 -0.390159 -0.380597 -0.369024 -0.356448 -0.338435 -0.336544 -0.327078 -0.322940 -0.318557 -0.311259 -0.289720 -0.254502 -0.238731 -0.095422 -0.093350 -0.048649 -0.037679 -0.025058 -0.010412 0.025644 0.060270 0.062872 0.075370 0.088147 0.100008 0.108230 0.125793 0.129990 0.148220 0.158502 0.168323 0.173197 0.180697 0.228865 0.257710 0.273028 0.287110 0.301180 0.308946 0.316219 0.325909 0.340220 0.355568 0.358744 0.388886 0.394974 0.405149 0.411130 0.423641 0.433774 0.454891 0.460380 0.474141 0.501369 0.519282 0.526270 0.533118 0.556374 0.576089 0.592347 0.597467 0.629042 0.644445 0.651525 0.658776 0.663413 0.674735 0.686505 0.701982 0.706174 0.719398 0.729894 0.734732 0.749074 0.761187 0.770789 0.781387 0.789990 0.796356 0.801789 0.806309 0.814188 0.822424 0.841430 0.848716 0.876793 0.902174 0.915347 0.931674 0.950003 0.952055 0.980182 0.999276 1.012406 1.034120 1.038721 1.067472 1.086619 1.100906 1.126997 1.143604 1.155422 1.165745 1.187622 1.196110 1.207085 1.218946 1.227074 1.239510 1.245355 1.252477 1.262617 1.281448 1.304465 1.311629 1.318505 1.350127 1.366781 1.399627 1.434975 1.463604 1.487983 1.506106 1.519958 1.558873 1.604686 1.616435 1.629423 1.653628 1.661473 1.663910 1.708093 1.719450 1.733032 1.735715 1.748565 1.754779 1.768441 1.791358 1.805448 1.809550 1.836912 1.906186 1.917680 1.950476 1.964615 1.971752 2.014012 2.071777 2.117502 2.120245 2.125910 2.152446 2.159884 2.213352 2.221976 2.242387 2.274817 2.296991 2.319437 2.325759 2.388178 2.412501 2.564526 2.576886 2.595631 2.601433 2.602245 2.631135 2.701334 2.712692 2.716088 2.756778 2.795693 2.804468 2.811518 2.826333 2.855447 2.865238 2.888610 2.939551 2.960538 2.978640 3.038501 3.094663 3.113224 3.158569 3.331222 3.464145 3.608263 3.705014 3.777458 39.574906 136.955169 136.955527 28.753323 28.755338 28.751790 21.761552 15.741824 15.743418 15.744267 15.746668 15.745679 15.746008 21.653839 21.654094 20.543399 20.549851 20.554349 20.542567 20.553283 20.553333 1.434400 1.931761 1.950018 1.954415 2.736757 2.972279 3.382657 2.027003 1.930227 3.095217 3.179076 1.749214 1.970719 1.585240 1.817290 1.792383 1.509315 1.601293 1.704310 1.874034 1.574860 1.370175 1.273133 2.279784 1.987204 2.029614 1.993060 1.306837 2.013983 1.535497 1.928509 1.703292 2.185682 2.214343 2.223197 2.026460 2.292266 2.257267 2.243803 1.238530 2.111480 2.037905 2.510272 2.649991 2.631165 1.372474 1.716237 2.407951 0.840568 0.837491 0.979122 0.661519 0.806295 1.859844 0.790669 1.678612 0.976353 1.178405 1.061072 1.566233 1.712713 1.667540 2.022582 1.657905 1.628788 1.399084 1.618652 1.765032 1.669031 1.878034 1.659528 1.686419 1.651718 1.501887 1.602750 1.720760 1.652030 1.483296 2.047530 1.781046 1.827706 1.681585 1.928593 1.936356 2.107015 1.987730 2.332396 2.252831 2.307873 2.072707 2.514018 2.406908 2.416648 2.353147 2.901946 2.647959 2.734856 2.486549 2.953806 2.712081 2.632199 2.693341 2.792567 2.573882 2.427395 2.727084 2.639729 2.964290 2.696066 2.948048 2.922171 2.726812 2.845767 2.967677 3.154449 2.723675 3.078734 3.250157 3.590333 3.563188 3.260896 3.534694 3.433348 3.365555 3.104273 3.555187 3.600552 3.404214 3.101173 2.944900 3.539950 2.861691 3.159480 2.934605 2.742807 2.615433 3.425121 3.353244 2.680396 2.429232 2.382582 2.580133 3.136280 2.977500 2.824454 3.094836 2.933034 3.120996 2.817021 3.416751 2.969548 2.818982 3.018552 3.426683 3.856451 3.999050 3.336883 2.947027 2.672578 2.850151 3.235130 2.987732 2.896950 3.036540 3.272006 2.925612 3.015855 2.962824 3.217178 3.547839 3.286173 3.335590 2.895344 2.962226 3.259575 3.356079 3.443970 3.246474 3.536279 3.347268 3.406613 3.717884 3.986685 4.164712 3.939718 3.616105 3.555609 4.062690 3.503069 4.053846 4.320096 3.711899 4.434632 4.026778 4.272904 3.999816 4.333622 4.302951 4.598642 4.524511 4.483495 4.644762 4.593143 4.604953 4.636355 4.689562 4.803584 4.521602 4.820554 4.509944 4.706342 4.822240 4.866897 4.958144 5.080343 4.989612 5.166270 5.379780 5.430504 5.735229 5.849043 8.634224 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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2.30757 2.32265 2.33773 2.39941 2.42278 2.56959 2.58567 2.59705 2.60445 2.60599 2.62877 2.70196 2.71345 2.71724 2.76238 2.79646 2.80594 2.81259 2.82845 2.85813 2.88095 2.89602 2.94116 2.98084 2.98630 3.04075 3.09781 3.11608 3.16164 3.33525 3.47959 3.60968 3.70808 3.78160 39.58369 3-A. -0.003 0.4521 0.892 0.8199 -0.5095 0.261 0.5724 0.7321 -0.3692 -0.014 -0.01 0.0239 -7.452 -5.311 12.763 -2.659 -1.895 4.554 -2.486 -1.772 4.257 1 H 1 -0.0828 0.2182 0.9724 -0.1889 0.9546 -0.2302 0.9785 0.2027 0.0378 -0.2667 0.1236 0.1431 9.315 -4.317 -4.998 3.324 -1.54 -1.783 3.107 -1.44 -1.667 2 Mo 95 0.5392 -0.4538 0.7095 -0.4198 0.5855 0.6935 0.7301 0.6718 -0.1252 -0.2587 -0.1175 0.3762 -13.541 -6.151 19.692 -4.832 -2.195 7.027 -4.517 -2.052 6.568 3 Cl 35 -0.5534 0.7874 -0.2717 0.1943 0.4392 0.8771 0.81 0.4326 -0.396 -0.0941 0.0351 0.059 6.81 -2.537 -4.273 2.43 -0.905 -1.525 2.271 -0.846 -1.425 4 O 17 -0.1031 0.1158 0.9879 0.6135 0.7891 -0.0285 0.7829 -0.6032 0.1524 -0.112 -0.0829 0.1949 8.106 5.996 -14.102 2.892 2.139 -5.032 2.704 2.0 -4.704 5 O 17 -0.1167 0.9924 0.0381 0.0684 -0.0302 0.9972 0.9908 0.1189 -0.0644 -0.2075 -0.1242 0.3316 -10.859 -6.498 17.357 -3.875 -2.319 6.194 -3.622 -2.168 5.79 6 Cl 35 -0.1039 -0.512 0.8527 0.0994 0.8477 0.5211 0.9896 -0.1389 0.0372 -0.097 0.0422 0.0548 -13.018 5.662 7.356 -4.645 2.02 2.625 -4.342 1.889 2.454 7 C 13 0.414 0.7139 0.5648 0.9071 -0.375 -0.191 -0.0755 -0.5914 0.8028 -0.1041 -0.0932 0.1973 -13.973 -12.509 26.482 -4.986 -4.464 9.45 -4.661 -4.173 8.834 8 C 13 -0.1018 -0.5163 0.8503 0.179 0.8313 0.5262 0.9786 -0.2058 -0.0078 -0.1234 0.0398 0.0836 -16.561 5.336 11.225 -5.909 1.904 4.005 -5.524 1.78 3.744 9 C 13 -0.2646 0.8166 0.513 0.9472 0.1203 0.2971 -0.1809 -0.5645 0.8054 -0.0972 -0.087 0.1842 -13.044 -11.679 24.722 -4.654 -4.167 8.822 -4.351 -3.896 8.247 10 C 13 -0.0944 -0.5016 0.8599 0.4899 0.7285 0.4788 0.8667 -0.4665 -0.177 -0.088 0.0394 0.0487 -11.814 5.285 6.529 -4.216 1.886 2.33 -3.941 1.763 2.178 11 C 13 0.2931 0.8155 0.499 0.9498 -0.3081 -0.0543 -0.1094 -0.4899 0.8649 -0.1189 -0.1062 0.2252 -15.961 -14.257 30.218 -5.695 -5.087 10.783 -5.324 -4.756 10.08 12 C 13 -0.0819 -0.5739 0.8148 0.0316 0.8156 0.5777 0.9961 -0.0731 0.0486 -0.0044 -0.0023 0.0066 -2.337 -1.21 3.547 -0.834 -0.432 1.266 -0.78 -0.404 1.183 13 H 1 0.1781 -0.5971 0.7821 0.6159 -0.5522 -0.5619 0.7674 0.5818 0.2694 -0.0101 0.0026 0.0075 -5.396 1.4 3.997 -1.925 0.499 1.426 -1.8 0.467 1.333 14 H 1 0.1629 -0.5396 0.826 0.9684 -0.0728 -0.2385 0.1888 0.8388 0.5107 -0.0066 -0.0036 0.0102 -3.531 -1.925 5.457 -1.26 -0.687 1.947 -1.178 -0.642 1.82 15 H 1 -0.095 -0.5143 0.8523 0.6511 0.6156 0.4441 0.7531 -0.5971 -0.2763 -0.004 -9.0E-4 0.0049 -2.148 -0.463 2.611 -0.766 -0.165 0.932 -0.716 -0.154 0.871 16 H 1 0.3259 0.7966 0.5091 -0.1044 -0.5049 0.8568 0.9396 -0.3324 -0.0814 -0.0158 -0.0013 0.0171 -8.454 -0.676 9.13 -3.017 -0.241 3.258 -2.82 -0.226 3.046 17 H 1 -0.2209 0.935 0.2775 0.9752 0.2083 0.0747 -0.012 -0.2871 0.9578 -0.6892 -0.6719 1.3611 -26.579 -25.916 52.495 -9.484 -9.247 18.731 -8.866 -8.645 17.51 18 N 14 0.6198 0.7323 0.282 0.7816 -0.6083 -0.1381 -0.0704 -0.306 0.9494 -0.4777 -0.4563 0.934 34.563 33.02 -67.583 12.333 11.782 -24.115 11.529 11.014 -22.543 19 O 17 5.4947 0.2434 0.8566 5.5664 -95.6111 -100.9101 -108.2295 3.3202 -2.9573 4.0675 5.9724 0.6735 -6.6459 3.3202 -2.9573 4.0675 41.7014 -9.2089 1.5908 -25.5282 -23.0623 5.9130 -27.6252 0.2558 -0.0725 16.6196 -3158.0193 -1062.4603 -428.7050 53.0648 23.8683 41.4877 18.2211 5.1339 0.6908 -710.0893 -669.7195 -246.8312 35.0333 -11.6180 3.7912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE10 SOFIA 2023-05-25T00:00:00.000 0 9new-t wfx 0 3 Version=ES64L-G16RevA.03 State=3-A HF=-1501.1228124 S2=2.02937 S2-1=0. S2A=2.00047 RMSD=1.412e-09 Dipole=-2.1208837,0.1873198,-0.5126068 Quadrupole=4.6740722,1.1631058,-5.837178,-2.1157199,-1.6082511,-2.5620819 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 2.9557122495 -1.965362201 -0.6611689583 0 1.2681660522 -0.4046813112 0.2688215409 0 0.3313815164 -1.8426191375 -1.3266609007 0 0.9346325642 -0.9917772686 1.777961632 0 2.9580818265 -1.1047178487 -0.2139485282 0 2.3365770464 1.7145158292 0.4923672738 0 -3.5919874418 -1.204556566 0.4010852072 0 -2.2705514996 -0.7836230155 0.4498893428 0 -1.9135357115 0.4764818561 -0.0857718763 0 -2.9135362506 1.3024601308 -0.6560471658 0 -4.2266263999 0.858532979 -0.7026196668 0 -4.5743948963 -0.3937110069 -0.1790455868 0 -3.8614433377 -2.1748942053 0.8239620936 0 -1.5132525321 -1.4093511305 0.9219215523 0 -2.6369365131 2.2728892424 -1.0660515595 0 -4.992163432 1.4929561971 -1.1555847858 0 -5.6113649611 -0.7350506899 -0.2207146319 0 -0.5981858054 0.8812622872 -0.015238214 0 -0.4495738188 2.1758443413 -0.2956849145 0 0.5084962748 2.3628795378 -0.1256566343