Gaussian 16 GINC-C201-46 UVIQOSKI cis-2-s-Clout optimization ES64L-G16RevC.01 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 65 65 277 (5D, 7F) def2SVP 75 75 C1[X(C6H14Cl2MoO4)] C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 302.90779999999995 0 1 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHO3HOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s19s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/229195/uviqoski.TyUqyvCNwf/Gau-1860383.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/229195/uviqoski.TyUqyvCNwf/" Mem=211Gb NProcShared=64 Chk=cis-2-s-Clout.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4//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=1,25=1/1,2,3,16 1/10=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 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-2-s-Clout optimization Add virtual bond connecting atoms H22 and O21 Dist= 4.12D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 21 22 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 23 27 24 25 26 1.5867 1.5269 1.5248 1.4542 1.5271 1.5297 1.4327 1.0978 1.1016 1.0984 1.1011 1.0969 1.0996 1.1007 1.0992 1.0975 1.0999 1.1 1.0989 0.9693 2.1783 1.9006 1.2954 2.3397 1.6798 1.6786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 2 22 21 21 21 21 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 21 21 22 23 23 23 23 23 23 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 23 23 27 24 25 26 25 26 26 114.0951 113.7825 101.9319 109.8742 108.1572 108.4432 112.6564 112.7442 107.7791 109.5297 107.3338 106.4467 112.2521 109.3345 111.1474 107.8221 108.8471 107.2594 109.9437 112.0223 110.6373 108.2261 107.1448 108.7124 111.1388 109.045 111.7552 108.0316 108.8054 107.9431 111.3822 108.6905 111.5618 108.7432 108.6981 107.6569 112.065 111.5066 131.1673 91.9 132.9212 139.2461 99.4053 105.6338 100.499 102.6139 105.7574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 11 11 15 15 2 23 2 2 2 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 23 23 23 23 23 23 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 22 23 22 23 27 27 24 25 26 24 25 26 26.5375 151.1331 -91.6849 -100.6227 23.9729 141.1549 142.8593 -92.5451 24.6369 51.8591 171.4639 -70.316 -178.9877 -59.3829 58.8372 -60.7858 58.819 177.039 179.1795 -60.4443 61.0311 49.8564 170.2326 -68.292 -68.1685 52.2078 173.6831 179.4989 -59.9414 59.1702 59.4708 178.4547 -62.2925 -66.8695 52.1144 171.3673 177.9542 -63.0619 56.1909 52.7029 172.4879 -68.9588 178.9932 -61.2218 57.3315 -65.2647 54.5203 173.0736 -105.6892 7.3837 132.7198 -114.2073 15.5083 128.5812 98.728 -37.4076 -62.3675 179.2638 69.8619 58.7153 -59.6534 -169.0553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 294 A 277 A 487 294 1299.4374326057 27 1.00e+00 60 F Berny optimization. local minimum Step number 52 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00249 0.00306 0.00391 0.00419 0.00450 0.00570 0.00646 0.01122 0.01469 0.02493 0.03176 0.03692 0.04165 0.04227 0.04336 0.04370 0.04389 0.04440 0.04498 0.04558 0.05215 0.05825 0.06167 0.06720 0.07459 0.07937 0.08757 0.11229 0.11788 0.11952 0.12123 0.12269 0.12332 0.13175 0.13537 0.13961 0.14148 0.14473 0.14528 0.14941 0.15379 0.15621 0.16186 0.17022 0.18577 0.21506 0.22928 0.23681 0.24755 0.26529 0.26901 0.28164 0.28238 0.29590 0.32194 0.33974 0.34061 0.34342 0.34443 0.34504 0.34595 0.34721 0.34770 0.34953 0.34966 0.35057 0.35333 0.35468 0.35730 0.43389 0.50636 0.51919 0.58694 0.89835 -1.98002748e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.95526 2.88411 2.87914 2.74680 2.88267 2.89038 2.72562 2.07545 2.08105 2.07613 2.08102 2.07390 2.07818 2.07909 2.07623 2.07439 2.07790 2.07687 2.07702 1.82994 3.34418 3.61697 2.49049 4.39279 3.17161 3.16761 1.97938 1.98345 1.76360 1.93143 1.89806 1.89763 1.96446 1.96831 1.85525 1.93051 1.87803 1.86027 1.95663 1.91199 1.93691 1.88343 1.89832 1.87395 1.92073 1.95166 1.93197 1.88979 1.87080 1.89654 1.93388 1.91459 1.94474 1.88560 1.89983 1.88355 1.94569 1.89612 1.94659 1.89063 1.89860 1.88442 1.95599 1.94710 2.28507 2.01644 3.03646 2.36113 1.71906 1.88935 1.74922 1.83954 1.83545 0.73487 2.93399 -1.31688 -1.49110 0.70802 2.74033 2.76285 -1.32122 0.71110 0.83491 2.92528 -1.29167 3.08770 -1.10512 0.96112 -1.11218 0.97819 3.04443 3.11594 -1.06620 1.05115 0.86534 2.96638 -1.19945 -1.21823 0.88281 3.00017 3.07008 -1.12588 0.97842 1.01745 3.09785 -1.10067 -1.20193 0.87847 2.96313 3.05567 -1.14712 0.93754 0.85700 2.93910 -1.26911 3.07425 -1.12683 0.94815 -1.17233 0.90977 2.98475 3.01238 -0.42708 0.90403 -2.53543 -1.16723 1.67650 0.59648 -2.29683 -0.84694 -2.83568 1.54279 1.98736 -0.00139 -1.90610 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00002 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00039 -0.00006 0.00003 -0.00020 -0.00021 0.00006 0.00020 0.00006 0.00001 0.00000 0.00003 0.00002 0.00004 0.00002 -0.00005 -0.00000 0.00009 0.00009 -0.00001 -0.00005 -0.00331 -0.00069 -0.00024 -0.00085 -0.00006 0.00007 -0.00014 -0.00011 -0.00034 0.00037 0.00002 0.00016 -0.00022 0.00011 -0.00057 -0.00012 0.00068 0.00017 -0.00023 -0.00001 0.00014 0.00026 0.00000 -0.00017 0.00019 -0.00022 -0.00002 -0.00008 0.00014 0.00001 -0.00061 0.00033 0.00018 0.00006 0.00003 0.00001 0.00028 -0.00024 0.00002 0.00026 -0.00029 -0.00004 0.00012 0.00131 -0.00149 -0.00110 0.00277 -0.00358 -0.00013 0.00075 0.00027 0.00275 0.00017 0.00401 0.00375 0.00366 0.00371 0.00345 0.00336 0.00377 0.00351 0.00342 -0.00139 -0.00121 -0.00134 -0.00134 -0.00115 -0.00128 -0.00091 -0.00073 -0.00086 -0.00091 -0.00104 -0.00120 -0.00095 -0.00108 -0.00123 -0.00129 -0.00142 -0.00157 0.00345 0.00312 0.00367 -0.00063 -0.00071 -0.00037 -0.00050 -0.00058 -0.00024 -0.00103 -0.00112 -0.00077 -0.00234 -0.00199 -0.00219 -0.00265 -0.00231 -0.00250 -0.00181 -0.00146 -0.00166 -0.00551 -0.01090 -0.00530 -0.01068 -0.00559 -0.01098 -0.12539 -0.12074 0.00665 0.00856 0.00822 0.00142 0.00333 0.00299 0.00039 0.00006 -0.00002 0.00018 0.00020 -0.00006 -0.00017 -0.00006 -0.00002 -0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00004 0.00000 -0.00009 -0.00009 0.00001 0.00004 0.00317 0.00071 0.00023 0.00076 0.00006 -0.00006 0.00009 0.00018 0.00031 -0.00038 0.00004 -0.00020 0.00024 -0.00015 0.00057 0.00014 -0.00065 -0.00019 0.00023 0.00003 -0.00015 -0.00026 -0.00001 0.00016 -0.00023 0.00023 0.00005 0.00007 -0.00012 -0.00001 0.00059 -0.00032 -0.00018 -0.00006 -0.00004 -0.00001 -0.00032 0.00026 -0.00003 -0.00024 0.00028 0.00006 -0.00017 -0.00120 0.00140 0.00106 -0.00275 0.00338 0.00015 -0.00063 -0.00029 -0.00266 -0.00018 -0.00394 -0.00368 -0.00364 -0.00365 -0.00339 -0.00335 -0.00368 -0.00341 -0.00338 0.00128 0.00112 0.00125 0.00128 0.00112 0.00124 0.00083 0.00067 0.00079 0.00106 0.00114 0.00132 0.00111 0.00119 0.00137 0.00141 0.00149 0.00168 -0.00332 -0.00304 -0.00359 0.00059 0.00068 0.00035 0.00049 0.00059 0.00025 0.00102 0.00112 0.00078 0.00228 0.00195 0.00217 0.00260 0.00227 0.00248 0.00179 0.00146 0.00167 0.00561 0.01099 0.00536 0.01074 0.00563 0.01101 0.12421 0.11960 -0.00709 -0.00889 -0.00858 -0.00185 -0.00364 -0.00333 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00015 0.00001 -0.00001 -0.00010 0.00000 0.00001 -0.00005 0.00007 -0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00004 -0.00000 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00004 0.00011 -0.00009 -0.00003 0.00002 -0.00020 0.00003 0.00011 -0.00002 0.00009 -0.00001 0.00007 0.00007 0.00002 0.00006 0.00006 0.00001 0.00009 0.00010 0.00005 -0.00011 -0.00009 -0.00009 -0.00006 -0.00004 -0.00004 -0.00008 -0.00006 -0.00006 0.00015 0.00010 0.00013 0.00016 0.00011 0.00014 0.00013 0.00008 0.00010 0.00013 0.00009 0.00009 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00006 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00002 -0.00000 0.00002 0.00010 0.00009 0.00006 0.00005 0.00004 0.00003 -0.00117 -0.00115 -0.00045 -0.00033 -0.00036 -0.00043 -0.00032 -0.00035 2.95526 2.88411 2.87915 2.74677 2.88266 2.89038 2.72565 2.07545 2.08104 2.07613 2.08103 2.07390 2.07818 2.07908 2.07623 2.07439 2.07790 2.07687 2.07702 1.82994 3.34403 3.61699 2.49048 4.39269 3.17161 3.16763 1.97934 1.98352 1.76357 1.93142 1.89811 1.89759 1.96448 1.96827 1.85524 1.93053 1.87807 1.86025 1.95663 1.91202 1.93690 1.88343 1.89832 1.87395 1.92069 1.95167 1.93200 1.88977 1.87082 1.89654 1.93387 1.91460 1.94474 1.88561 1.89982 1.88355 1.94565 1.89614 1.94658 1.89066 1.89860 1.88443 1.95595 1.94721 2.28498 2.01640 3.03649 2.36093 1.71909 1.88947 1.74920 1.83963 1.83544 0.73494 2.93406 -1.31686 -1.49105 0.70808 2.74034 2.76294 -1.32112 0.71115 0.83480 2.92519 -1.29176 3.08764 -1.10516 0.96108 -1.11226 0.97813 3.04437 3.11609 -1.06610 1.05128 0.86550 2.96649 -1.19931 -1.21810 0.88289 3.00027 3.07022 -1.12579 0.97850 1.01742 3.09782 -1.10069 -1.20193 0.87847 2.96314 3.05566 -1.14712 0.93755 0.85694 2.93906 -1.26913 3.07420 -1.12687 0.94813 -1.17234 0.90977 2.98477 3.01248 -0.42699 0.90409 -2.53537 -1.16720 1.67653 0.59531 -2.29798 -0.84738 -2.83601 1.54243 1.98692 -0.00170 -1.90645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001107 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.240370e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 21 22 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 23 27 24 25 26 1.5639 1.5262 1.5236 1.4535 1.5254 1.5295 1.4423 1.0983 1.1012 1.0986 1.1012 1.0975 1.0997 1.1002 1.0987 1.0977 1.0996 1.099 1.0991 0.9684 1.7697 1.914 1.3179 2.3246 1.6783 1.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 2 22 21 21 21 21 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 21 21 22 23 23 23 23 23 23 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 23 23 27 24 25 26 25 26 26 113.4103 113.6435 101.0468 110.6628 108.7505 108.7262 112.5553 112.7759 106.2978 110.6102 107.6035 106.5858 112.1065 109.5491 110.977 107.9125 108.7659 107.3697 110.0497 111.8222 110.6937 108.277 107.189 108.6639 110.803 109.698 111.4254 108.037 108.8522 107.9193 111.4797 108.6395 111.5315 108.3254 108.7819 107.9694 112.07 111.5605 130.9247 115.5332 173.9764 135.2829 98.4951 108.2519 100.2229 105.3976 105.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 11 11 15 15 2 23 2 2 2 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 23 23 23 23 23 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 22 23 22 23 27 27 24 25 26 24 25 42.105 168.1051 -75.4516 -85.4338 40.5663 157.0096 158.2995 -75.7004 40.7429 47.8368 167.6059 -74.0072 176.9122 -63.3187 55.0682 -63.723 56.0461 174.433 178.5301 -61.089 60.2263 49.5801 169.961 -68.7237 -69.7994 50.5815 171.8968 175.9029 -64.5081 56.0591 58.2958 177.4938 -63.0638 -68.8653 50.3327 169.7751 175.077 -65.725 53.7174 49.1025 168.3979 -72.7144 176.1418 -64.5628 54.3249 -67.1693 52.1261 171.0138 172.5966 -24.4698 51.7971 -145.2692 -66.8775 96.0562 34.1755 -131.5987 -48.526 -162.4725 88.3954 113.8671 -0.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHO3HOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s19s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.586677 0.000000 1.526928 2.612897 0.000000 2.192317 2.832445 1.097811 0.000000 2.158397 3.550295 1.101551 1.777313 0.000000 2.178999 2.959317 1.098369 1.786241 1.771380 0.000000 1.524807 2.606508 2.497912 3.472589 2.725176 2.747106 0.000000 2.163954 3.554917 2.659079 3.691141 2.421465 2.958669 1.101056 0.000000 2.186865 2.884623 3.464368 4.336875 3.690637 3.797377 1.096852 1.780692 0.000000 2.171676 2.869434 2.817784 3.822164 3.185831 2.620662 1.099637 1.770696 1.784990 0.000000 2.591579 1.527099 2.871340 2.892963 3.964093 2.740935 3.527182 4.415607 4.046509 3.364921 0.000000 2.845728 2.180807 2.983942 3.289364 4.000143 2.478850 3.359367 4.208542 3.975023 2.866508 1.100702 0.000000 3.535573 2.153099 3.950077 3.863780 5.044067 3.823754 4.411500 5.379136 4.753317 4.213509 1.099225 1.780135 0.000000 2.876189 2.186072 2.633487 2.290634 3.711962 2.541440 4.051456 4.764142 4.725820 3.984517 1.097498 1.787419 1.776545 0.000000 2.595038 1.529687 3.901971 4.313155 4.720659 4.111266 2.853174 3.935782 2.610619 2.970749 2.496757 2.810840 2.657941 3.464463 0.000000 2.801170 2.185533 4.289830 4.756693 4.925878 4.684905 2.847574 3.821566 2.238553 3.252533 3.468068 3.808469 3.692012 4.332173 1.099897 0.000000 3.532496 2.151377 4.725394 4.958040 5.631042 4.896204 3.945645 5.029421 3.685140 3.988312 2.727310 3.185083 2.424570 3.694092 1.100014 1.788115 0.000000 2.932370 2.186983 4.102996 4.698771 4.881968 4.057967 2.718114 3.800553 2.519829 2.456870 2.738833 2.604330 2.957347 3.789306 1.098851 1.786665 1.775041 0.000000 1.454217 2.363553 2.414576 2.703924 2.645872 3.381288 2.417187 2.735700 2.638063 3.378250 3.651789 4.162447 4.435136 3.799754 3.215112 2.993200 4.042208 3.855956 0.000000 2.028153 3.257756 2.621007 2.997723 2.429995 3.624397 2.619328 2.529879 2.888019 3.655227 4.458843 4.855482 5.319305 4.520030 4.060956 3.746832 4.952334 4.582619 0.969327 0.000000 2.440970 1.432676 3.305337 3.104771 4.150438 3.923323 3.706461 4.517888 3.837247 4.199631 2.385011 3.355193 2.647785 2.632690 2.373491 2.686575 2.558490 3.345440 2.400316 3.347970 0.000000 3.927011 3.014260 5.179627 5.154747 5.855590 5.837125 4.692182 5.526356 4.280925 5.293013 4.178116 5.008927 4.098889 4.699234 2.761945 2.398603 2.589224 3.829642 3.440415 4.273148 2.178297 0.000000 3.174932 3.041346 3.668741 3.190355 4.144158 4.607622 4.529989 4.988752 4.703619 5.302094 3.966661 4.903088 4.379938 3.790656 4.066010 4.024215 4.364649 5.026523 2.305775 2.906937 1.900624 2.938007 0.000000 4.335805 4.824553 4.825620 4.576323 4.775452 5.913948 5.277355 5.343740 5.277100 6.294839 6.007336 6.781866 6.559132 5.877670 5.594504 5.143995 6.090553 6.478995 2.933388 2.829888 3.977934 4.200702 2.339723 0.000000 4.698813 4.148116 5.233869 4.637296 5.789629 6.082594 6.024600 6.585321 6.060573 6.735424 4.886456 5.943144 4.949978 4.715645 4.915033 4.872293 4.854223 5.976287 3.892113 4.512982 2.734489 2.981779 1.679766 3.119009 0.000000 3.553023 3.666059 3.303408 2.425965 3.707918 4.171991 5.030409 5.323900 5.528257 5.670955 4.077205 4.940674 4.631096 3.463240 5.039088 5.244594 5.386621 5.838751 3.056215 3.423724 2.854788 4.488362 1.678646 3.163472 2.677861 0.000000 4.538305 3.989694 5.845704 5.885072 6.334819 6.617040 5.120451 5.800708 4.539961 5.875723 5.313391 6.086113 5.344547 5.805225 3.663416 2.952185 3.666120 4.650630 3.720755 4.349584 3.204127 1.295434 3.376646 3.860967 3.375426 5.048972 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHO3HOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s19s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6036124 0.4100310 0.3506017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563854 0.000000 1.526205 2.582930 0.000000 2.190236 2.773544 1.098282 0.000000 2.160284 3.517980 1.101244 1.778466 0.000000 2.176430 2.959155 1.098642 1.785940 1.772606 0.000000 1.523575 2.584187 2.508310 3.478621 2.774306 2.728979 0.000000 2.164346 3.532379 2.673142 3.719055 2.485183 2.923041 1.101226 0.000000 2.183760 2.868106 3.470419 4.338631 3.727153 3.783822 1.097462 1.781896 0.000000 2.171368 2.845230 2.835059 3.817444 3.256157 2.613807 1.099726 1.771408 1.785015 0.000000 2.569575 1.525445 2.934366 3.025708 4.016304 2.778991 3.352176 4.273581 3.850355 3.107304 0.000000 2.812979 2.174754 3.155887 3.549086 4.143112 2.696022 3.091831 3.989779 3.631290 2.505884 1.100206 0.000000 3.516952 2.159617 3.988034 3.939803 5.076897 3.855288 4.269592 5.260597 4.586635 4.002595 1.098696 1.779366 0.000000 2.859206 2.180672 2.646005 2.451465 3.731775 2.411592 3.858508 4.600122 4.552453 3.652677 1.097720 1.787718 1.776028 0.000000 2.576252 1.529525 3.930215 4.260762 4.730484 4.259384 2.933025 3.987454 2.636327 3.175927 2.511781 2.840878 2.674734 3.471104 0.000000 2.762870 2.186364 4.249455 4.610579 4.859525 4.777030 3.016878 3.928556 2.441863 3.561218 3.478140 3.817255 3.720464 4.333260 1.099576 0.000000 3.505229 2.149851 4.725246 4.865589 5.610914 5.020943 4.012308 5.073586 3.720599 4.162379 2.773333 3.265893 2.485615 3.719015 1.099034 1.782375 0.000000 2.948124 2.186656 4.257795 4.785993 5.022698 4.362343 2.774044 3.851800 2.391425 2.715028 2.735249 2.624650 2.926672 3.790811 1.099109 1.787550 1.777990 0.000000 1.453541 2.330136 2.422455 2.735376 2.637156 3.384368 2.419922 2.754635 2.627389 3.378819 3.694209 4.146339 4.464043 3.944412 2.992816 2.667083 3.831081 3.646421 0.000000 2.026884 3.223484 2.665410 3.093322 2.463628 3.645577 2.600284 2.533110 2.834558 3.645460 4.502315 4.836540 5.348847 4.675621 3.838838 3.409897 4.737639 4.365269 0.968363 0.000000 2.406645 1.442334 3.087815 2.776197 3.944453 3.721542 3.751842 4.540767 3.985358 4.199546 2.395435 3.361403 2.688654 2.617936 2.383113 2.711808 2.546243 3.353403 2.451256 3.385872 0.000000 4.033619 2.662329 4.630548 4.184830 5.587119 5.037356 5.229729 6.139739 5.352818 5.463500 2.895830 3.933415 2.464861 3.144794 3.059396 3.591478 2.517522 3.965352 4.182914 5.129174 1.769664 0.000000 3.197066 3.059513 3.657304 3.179430 4.082682 4.620956 4.558528 5.021349 4.734849 5.324729 4.198990 5.093252 4.591868 4.194233 3.808108 3.598662 4.067370 4.824192 2.326950 2.937250 1.914019 3.116914 0.000000 4.372027 4.674164 5.066448 4.906131 5.078151 6.133729 5.266716 5.457113 5.121728 6.277546 6.088582 6.799065 6.541868 6.262596 4.924615 4.199345 5.327824 5.835918 2.959902 3.003368 3.923040 5.106407 2.324563 0.000000 4.694765 4.128559 5.133676 4.485187 5.662073 5.993673 6.061881 6.632266 6.146096 6.737789 5.036576 6.062800 5.092949 5.009767 4.653170 4.504141 4.515544 5.744299 3.943981 4.586602 2.725691 2.925418 1.678341 3.099235 0.000000 3.614621 3.882644 3.352970 2.578190 3.553097 4.313022 5.040807 5.256774 5.517456 5.748446 4.691852 5.537073 5.260511 4.302084 5.025715 4.968338 5.393658 5.924743 2.972836 3.259620 2.912539 4.124124 1.676229 3.206634 2.664273 0.000000 5.276500 3.813929 5.862773 5.398102 6.855311 6.158247 6.374812 7.339284 6.431570 6.498083 3.754971 4.701154 2.986248 4.020127 3.935020 4.515294 3.103716 4.710534 5.472289 6.424909 3.083402 1.317911 4.309354 6.186623 3.733679 5.296450 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5034167 0.4289767 0.2879280 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=1554480348. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 4.73D-01 1.11D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 1.42D-01 8.33D-02. 78 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 1.43D-03 3.61D-03. 78 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 1.07D-05 2.27D-04. 78 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 3.92D-08 1.61D-05. 74 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 6.50D-11 7.40D-07. 18 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 7.88D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 482 with 84 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 21 22 23 24 25 26 27 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 1 8 1 42 17 8 8 17 -0.000050446 -0.000188093 -0.000194308 -0.000118321 -0.000216019 -0.000162416 0.000001459 -0.000133095 -0.000263685 -0.000023598 0.000022679 -0.000003273 -0.000053010 -0.000132122 0.000160872 0.000010291 0.000017859 0.000016465 0.000000099 -0.000389004 -0.000085230 0.000014264 -0.000064186 0.000166667 0.000020888 -0.000013268 0.000014013 -0.000072368 0.000077086 -0.000006382 -0.000587063 0.000121980 0.000146732 0.000129709 -0.000061986 -0.000066761 -0.000008999 -0.000012463 0.000007479 -0.000017005 0.000085367 0.000031653 0.001214275 -0.000338729 0.001276036 -0.000713694 0.000518309 -0.000972366 0.000171620 0.000073424 0.000217573 0.000056120 0.000039008 0.000060878 -0.000352629 -0.000134500 0.000098268 0.000061313 0.000098282 -0.000288025 -0.000071546 -0.000524110 -0.000328796 -0.000383143 -0.000025570 -0.000630316 -0.000552423 -0.001650521 -0.000974416 -0.000168388 0.000182240 0.000558484 0.000082397 0.000056860 0.000231053 0.000236848 -0.000168009 -0.000083693 0.001173351 0.002758580 0.001073495 0.002758580 0.000518477 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 10 -1525.86663261 -0.0000 PT104916.600S Thu Jun 9 19:39:10 2022 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.8666326 0. 0. 0. 7.144E-9 1.918E-5 C01 [X(C6H14Cl2Mo1O4)] -3.4520706 1.5304423 0.5105068 0.000001553 0.000001553 0.000002798 0.000000851 0.000001080 0.000005694 -0.000022548 0.000006728 -0.000006379 -0.000031155 0.000005249 -0.000016538 -0.000023688 0.000002490 -0.000015271 -0.000029041 0.000018973 0.000003202 0.000009019 0.000004934 0.000012816 0.000007352 0.000001839 0.000008271 0.000026478 -0.000000967 0.000017095 0.000006550 0.000017378 0.000026195 -0.000012415 0.000023329 0.000018204 -0.000009124 0.000029005 0.000028900 -0.000008434 0.000022916 0.000022905 -0.000026934 0.000022779 0.000009348 0.000023856 0.000001770 0.000017004 0.000034391 -0.000011911 0.000011103 0.000025108 0.000001619 0.000020009 0.000027940 0.000009431 0.000030345 0.000007960 -0.000012895 -0.000015505 0.000007175 -0.000020718 -0.000021923 0.000001411 0.000001423 -0.000004655 0.000000197 -0.000002070 -0.000004351 -0.000005737 -0.000026788 -0.000029749 0.000018982 -0.000044054 -0.000046664 -0.000002181 -0.000035908 -0.000038995 -0.000025659 -0.000020490 -0.000039342 -0.000001906 0.000003305 0.000005484 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C201-46 UVIQOSKI cis-2-s-Clout frequency and population ES64L-G16RevC.01 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] 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 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s-Clout.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 cis-2-s-Clout frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s-Clout.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 21 22 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 23 27 24 25 26 1.5639 1.5262 1.5236 1.4535 1.5254 1.5295 1.4423 1.0983 1.1012 1.0986 1.1012 1.0975 1.0997 1.1002 1.0987 1.0977 1.0996 1.099 1.0991 0.9684 1.7697 1.914 1.3179 2.3246 1.6783 1.6762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 2 22 21 21 21 21 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 21 21 22 23 23 23 23 23 23 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 23 23 27 24 25 26 25 26 26 113.4103 113.6435 101.0468 110.6628 108.7505 108.7262 112.5553 112.7759 106.2978 110.6102 107.6035 106.5858 112.1065 109.5491 110.977 107.9125 108.7659 107.3697 110.0497 111.8222 110.6937 108.277 107.189 108.6639 110.803 109.698 111.4254 108.037 108.8522 107.9193 111.4797 108.6395 111.5315 108.3254 108.7819 107.9694 112.07 111.5605 130.9247 115.5332 173.9764 135.2829 98.4951 108.2519 100.2229 105.3976 105.1636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 11 11 15 15 2 23 2 2 2 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 23 23 23 23 23 23 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 22 23 22 23 27 27 24 25 26 24 25 26 42.105 168.1051 -75.4516 -85.4338 40.5663 157.0096 158.2995 -75.7004 40.7429 47.8368 167.6059 -74.0072 176.9122 -63.3187 55.0682 -63.723 56.0461 174.433 178.5301 -61.089 60.2263 49.5801 169.961 -68.7237 -69.7994 50.5815 171.8968 175.9029 -64.5081 56.0591 58.2958 177.4938 -63.0638 -68.8653 50.3327 169.7751 175.077 -65.725 53.7174 49.1025 168.3979 -72.7144 176.1418 -64.5628 54.3249 -67.1693 52.1261 171.0138 172.5966 -24.4698 51.7971 -145.2692 -66.8775 96.0562 34.1755 -131.5987 -48.526 -162.4725 88.3954 113.8671 -0.0795 -109.2116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00284 0.00323 0.00345 0.00365 0.00444 0.00458 0.00611 0.00996 0.01516 0.02284 0.03352 0.03508 0.04169 0.04209 0.04315 0.04336 0.04355 0.04384 0.04471 0.04517 0.04846 0.05388 0.05550 0.06490 0.07227 0.07964 0.08277 0.10560 0.11835 0.11921 0.12098 0.12164 0.12350 0.12828 0.13354 0.13644 0.14036 0.14077 0.14211 0.14535 0.14803 0.15400 0.15556 0.16684 0.17497 0.18159 0.21583 0.22164 0.23725 0.24392 0.26634 0.27626 0.28444 0.28606 0.28989 0.31677 0.34039 0.34137 0.34313 0.34510 0.34547 0.34698 0.34734 0.34781 0.34855 0.34923 0.35061 0.35218 0.35365 0.39689 0.50794 0.52378 0.58209 0.95491 Angle between quadratic step and forces= 70.01 degrees. 1 2 0.00021631 0.00000006 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.95526 2.88411 2.87914 2.74680 2.88267 2.89038 2.72562 2.07545 2.08105 2.07613 2.08102 2.07390 2.07818 2.07909 2.07623 2.07439 2.07790 2.07687 2.07702 1.82994 3.34418 3.61697 2.49049 4.39279 3.17161 3.16761 1.97938 1.98345 1.76360 1.93143 1.89806 1.89763 1.96446 1.96831 1.85525 1.93051 1.87803 1.86027 1.95663 1.91199 1.93691 1.88343 1.89832 1.87395 1.92073 1.95166 1.93197 1.88979 1.87080 1.89654 1.93388 1.91459 1.94474 1.88560 1.89983 1.88355 1.94569 1.89612 1.94659 1.89063 1.89860 1.88442 1.95599 1.94710 2.28507 2.01644 3.03646 2.36113 1.71906 1.88935 1.74922 1.83954 1.83545 0.73487 2.93399 -1.31688 -1.49110 0.70802 2.74033 2.76285 -1.32122 0.71110 0.83491 2.92528 -1.29167 3.08770 -1.10512 0.96112 -1.11218 0.97819 3.04443 3.11594 -1.06620 1.05115 0.86534 2.96638 -1.19945 -1.21823 0.88281 3.00017 3.07008 -1.12588 0.97842 1.01745 3.09785 -1.10067 -1.20193 0.87847 2.96313 3.05567 -1.14712 0.93754 0.85700 2.93910 -1.26911 3.07425 -1.12683 0.94815 -1.17233 0.90977 2.98475 3.01238 -0.42708 0.90403 -2.53543 -1.16723 1.67650 0.59648 -2.29683 -0.84694 -2.83568 1.54279 1.98736 -0.00139 -1.90610 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00002 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 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 -0.00002 -0.00002 -0.00000 -0.00011 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00002 -0.00004 -0.00021 -0.00021 -0.00001 0.00013 0.00001 0.00007 0.00000 0.00009 0.00008 0.00006 0.00011 0.00011 0.00009 0.00011 0.00011 0.00009 -0.00010 -0.00010 -0.00010 -0.00012 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00001 -0.00001 -0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00033 0.00031 0.00032 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 -0.00003 0.00061 0.00059 -0.00045 -0.00033 -0.00037 -0.00041 -0.00030 -0.00034 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 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 -0.00002 -0.00002 -0.00000 -0.00011 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00002 -0.00004 -0.00021 -0.00021 -0.00001 0.00013 0.00001 0.00007 0.00000 0.00009 0.00008 0.00006 0.00011 0.00011 0.00009 0.00011 0.00011 0.00009 -0.00010 -0.00010 -0.00010 -0.00012 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00001 -0.00001 -0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00033 0.00031 0.00032 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 -0.00003 0.00061 0.00059 -0.00045 -0.00033 -0.00037 -0.00041 -0.00030 -0.00034 2.95525 2.88412 2.87915 2.74678 2.88267 2.89038 2.72564 2.07545 2.08105 2.07613 2.08102 2.07390 2.07818 2.07909 2.07623 2.07439 2.07790 2.07687 2.07701 1.82994 3.34416 3.61695 2.49049 4.39268 3.17160 3.16762 1.97936 1.98346 1.76360 1.93142 1.89808 1.89762 1.96447 1.96830 1.85525 1.93051 1.87805 1.86026 1.95663 1.91201 1.93691 1.88342 1.89832 1.87395 1.92072 1.95166 1.93199 1.88978 1.87080 1.89655 1.93387 1.91459 1.94474 1.88560 1.89983 1.88355 1.94567 1.89612 1.94658 1.89065 1.89860 1.88443 1.95593 1.94716 2.28504 2.01640 3.03625 2.36093 1.71906 1.88949 1.74923 1.83961 1.83546 0.73496 2.93407 -1.31681 -1.49099 0.70812 2.74042 2.76296 -1.32111 0.71119 0.83481 2.92518 -1.29177 3.08758 -1.10523 0.96101 -1.11229 0.97808 3.04432 3.11594 -1.06622 1.05115 0.86538 2.96640 -1.19942 -1.21822 0.88281 3.00017 3.07041 -1.12556 0.97874 1.01744 3.09784 -1.10068 -1.20193 0.87847 2.96314 3.05567 -1.14711 0.93756 0.85695 2.93906 -1.26914 3.07421 -1.12687 0.94812 -1.17236 0.90974 2.98473 3.01234 -0.42709 0.90398 -2.53546 -1.16728 1.67647 0.59708 -2.29624 -0.84739 -2.83601 1.54242 1.98694 -0.00169 -1.90644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001563 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.641272e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 21 21 22 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 22 23 27 24 25 26 1.5639 1.5262 1.5236 1.4535 1.5254 1.5295 1.4423 1.0983 1.1012 1.0986 1.1012 1.0975 1.0997 1.1002 1.0987 1.0977 1.0996 1.099 1.0991 0.9684 1.7697 1.914 1.3179 2.3246 1.6783 1.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 2 22 21 21 21 21 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 21 21 22 23 23 23 23 23 23 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 22 23 23 27 24 25 26 25 26 26 113.4103 113.6435 101.0468 110.6628 108.7505 108.7262 112.5553 112.7759 106.2978 110.6102 107.6035 106.5858 112.1065 109.5491 110.977 107.9125 108.7659 107.3697 110.0497 111.8222 110.6937 108.277 107.189 108.6639 110.803 109.698 111.4254 108.037 108.8522 107.9193 111.4797 108.6395 111.5315 108.3254 108.7819 107.9694 112.07 111.5605 130.9247 115.5332 173.9764 135.2829 98.4951 108.2519 100.2229 105.3976 105.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 11 11 15 15 2 23 2 2 2 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 23 23 23 23 23 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 20 20 20 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 22 23 22 23 27 27 24 25 26 24 25 42.105 168.1051 -75.4516 -85.4338 40.5663 157.0096 158.2995 -75.7004 40.7429 47.8368 167.6059 -74.0072 176.9122 -63.3187 55.0682 -63.723 56.0461 174.433 178.5301 -61.089 60.2263 49.5801 169.961 -68.7237 -69.7994 50.5815 171.8968 175.9029 -64.5081 56.0591 58.2958 177.4938 -63.0638 -68.8653 50.3327 169.7751 175.077 -65.725 53.7174 49.1025 168.3979 -72.7144 176.1418 -64.5628 54.3249 -67.1693 52.1261 171.0138 172.5966 -24.4698 51.7971 -145.2692 -66.8775 96.0562 34.1755 -131.5987 -48.526 -162.4725 88.3954 113.8671 -0.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 294 A 277 A 277 487 294 65 65 1269.7818814776 27 27 27 1.00e+00 60 F 0.000000 1.563854 0.000000 1.526205 2.582930 0.000000 2.190236 2.773544 1.098282 0.000000 2.160284 3.517980 1.101244 1.778466 0.000000 2.176430 2.959155 1.098642 1.785940 1.772606 0.000000 1.523575 2.584187 2.508310 3.478621 2.774306 2.728979 0.000000 2.164346 3.532379 2.673142 3.719055 2.485183 2.923041 1.101226 0.000000 2.183760 2.868106 3.470419 4.338631 3.727153 3.783822 1.097462 1.781896 0.000000 2.171368 2.845230 2.835059 3.817444 3.256157 2.613807 1.099726 1.771408 1.785015 0.000000 2.569575 1.525445 2.934366 3.025708 4.016304 2.778991 3.352176 4.273581 3.850355 3.107304 0.000000 2.812979 2.174754 3.155887 3.549086 4.143112 2.696022 3.091831 3.989779 3.631290 2.505884 1.100206 0.000000 3.516952 2.159617 3.988034 3.939803 5.076897 3.855288 4.269592 5.260597 4.586635 4.002595 1.098696 1.779366 0.000000 2.859206 2.180672 2.646005 2.451465 3.731775 2.411592 3.858508 4.600122 4.552453 3.652677 1.097720 1.787718 1.776028 0.000000 2.576252 1.529525 3.930215 4.260762 4.730484 4.259384 2.933025 3.987454 2.636327 3.175927 2.511781 2.840878 2.674734 3.471104 0.000000 2.762870 2.186364 4.249455 4.610579 4.859525 4.777030 3.016878 3.928556 2.441863 3.561218 3.478140 3.817255 3.720464 4.333260 1.099576 0.000000 3.505229 2.149851 4.725246 4.865589 5.610914 5.020943 4.012308 5.073586 3.720599 4.162379 2.773333 3.265893 2.485615 3.719015 1.099034 1.782375 0.000000 2.948124 2.186656 4.257795 4.785993 5.022698 4.362343 2.774044 3.851800 2.391425 2.715028 2.735249 2.624650 2.926672 3.790811 1.099109 1.787550 1.777990 0.000000 1.453541 2.330136 2.422455 2.735376 2.637156 3.384368 2.419922 2.754635 2.627389 3.378819 3.694209 4.146339 4.464043 3.944412 2.992816 2.667083 3.831081 3.646421 0.000000 2.026884 3.223484 2.665410 3.093322 2.463628 3.645577 2.600284 2.533110 2.834558 3.645460 4.502315 4.836540 5.348847 4.675621 3.838838 3.409897 4.737639 4.365269 0.968363 0.000000 2.406645 1.442334 3.087815 2.776197 3.944453 3.721542 3.751842 4.540767 3.985358 4.199546 2.395435 3.361403 2.688654 2.617936 2.383113 2.711808 2.546243 3.353403 2.451256 3.385872 0.000000 4.033619 2.662329 4.630548 4.184830 5.587119 5.037356 5.229729 6.139739 5.352818 5.463500 2.895830 3.933415 2.464861 3.144794 3.059396 3.591478 2.517522 3.965352 4.182914 5.129174 1.769664 0.000000 3.197066 3.059513 3.657304 3.179430 4.082682 4.620956 4.558528 5.021349 4.734849 5.324729 4.198990 5.093252 4.591868 4.194233 3.808108 3.598662 4.067370 4.824192 2.326950 2.937250 1.914019 3.116914 0.000000 4.372027 4.674164 5.066448 4.906131 5.078151 6.133729 5.266716 5.457113 5.121728 6.277546 6.088582 6.799065 6.541868 6.262596 4.924615 4.199345 5.327824 5.835918 2.959902 3.003368 3.923040 5.106407 2.324563 0.000000 4.694765 4.128559 5.133676 4.485187 5.662073 5.993673 6.061881 6.632266 6.146096 6.737789 5.036576 6.062800 5.092949 5.009767 4.653170 4.504141 4.515544 5.744299 3.943981 4.586602 2.725691 2.925418 1.678341 3.099235 0.000000 3.614621 3.882644 3.352970 2.578190 3.553097 4.313022 5.040807 5.256774 5.517456 5.748446 4.691852 5.537073 5.260511 4.302084 5.025715 4.968338 5.393658 5.924743 2.972836 3.259620 2.912539 4.124124 1.676229 3.206634 2.664273 0.000000 5.276500 3.813929 5.862773 5.398102 6.855311 6.158247 6.374812 7.339284 6.431570 6.498083 3.754971 4.701154 2.986248 4.020127 3.935020 4.515294 3.103716 4.710534 5.472289 6.424909 3.083402 1.317911 4.309354 6.186623 3.733679 5.296450 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5034167 0.4289767 0.2879280 1 -1525.86663261 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=1554480348. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 2.61D+02 2.87D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 3.65D+02 3.24D+00. 81 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 9.59D+00 2.97D-01. 81 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 8.95D-02 2.17D-02. 81 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 1.97D-04 1.61D-03. 70 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 4.03D-07 5.27D-05. 18 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 5.65D-10 1.93D-06. 3 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 6.49D-13 5.45D-08. 2 vectors produced by pass 8 Test12= 3.28D-14 1.19D-09 XBig12= 7.33D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 84 vectors. Isotropic polarizability for W= 0.000000 151.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10380.500S Thu Jun 9 19:42:04 2022 -24.9810 0.0020 0.0021 0.0031 10.1540 20.8396 32.2540 47.7180 58.5634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0111 46.2860 58.4184 94.1269 102.5558 115.4879 138.1429 177.3880 187.3225 223.5660 241.3433 250.2970 256.2138 266.2362 286.7929 294.0072 305.0520 320.2313 359.8234 362.8114 372.7071 393.4562 413.6265 427.1761 459.8102 504.8281 519.2627 540.3867 565.9203 587.4649 654.4159 724.0284 858.4710 914.8180 933.3927 938.3156 952.5321 977.0089 999.9028 1010.6433 1012.0574 1046.3774 1117.0181 1154.1976 1177.1377 1200.5544 1242.4817 1264.4841 1332.3769 1384.3814 1388.4615 1395.7390 1405.2126 1442.8425 1447.1611 1451.7663 1455.7020 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0.000011067 0.000025088 0.000001555 0.000020049 0.000027974 0.000009430 0.000030338 0.000007991 -0.000012886 -0.000015520 0.000007179 -0.000020761 -0.000021875 0.000001390 0.000001399 -0.000004625 0.000000205 -0.000002050 -0.000004357 -0.000005702 -0.000026747 -0.000029866 0.000019006 -0.000044059 -0.000046610 -0.000002246 -0.000035949 -0.000038968 -0.000025663 -0.000020474 -0.000039338 -0.000001910 0.000003279 0.000005492 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable 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 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s-Clout.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCR 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=-1,42=1/14 99/5=1,9=1/99 cis-2-s-Clout wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s-Clout.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1269.7818814776 27 27 27 1.00e+00 60 F 0.000000 1.563854 0.000000 1.526205 2.582930 0.000000 2.190236 2.773544 1.098282 0.000000 2.160284 3.517980 1.101244 1.778466 0.000000 2.176430 2.959155 1.098642 1.785940 1.772606 0.000000 1.523575 2.584187 2.508310 3.478621 2.774306 2.728979 0.000000 2.164346 3.532379 2.673142 3.719055 2.485183 2.923041 1.101226 0.000000 2.183760 2.868106 3.470419 4.338631 3.727153 3.783822 1.097462 1.781896 0.000000 2.171368 2.845230 2.835059 3.817444 3.256157 2.613807 1.099726 1.771408 1.785015 0.000000 2.569575 1.525445 2.934366 3.025708 4.016304 2.778991 3.352176 4.273581 3.850355 3.107304 0.000000 2.812979 2.174754 3.155887 3.549086 4.143112 2.696022 3.091831 3.989779 3.631290 2.505884 1.100206 0.000000 3.516952 2.159617 3.988034 3.939803 5.076897 3.855288 4.269592 5.260597 4.586635 4.002595 1.098696 1.779366 0.000000 2.859206 2.180672 2.646005 2.451465 3.731775 2.411592 3.858508 4.600122 4.552453 3.652677 1.097720 1.787718 1.776028 0.000000 2.576252 1.529525 3.930215 4.260762 4.730484 4.259384 2.933025 3.987454 2.636327 3.175927 2.511781 2.840878 2.674734 3.471104 0.000000 2.762870 2.186364 4.249455 4.610579 4.859525 4.777030 3.016878 3.928556 2.441863 3.561218 3.478140 3.817255 3.720464 4.333260 1.099576 0.000000 3.505229 2.149851 4.725246 4.865589 5.610914 5.020943 4.012308 5.073586 3.720599 4.162379 2.773333 3.265893 2.485615 3.719015 1.099034 1.782375 0.000000 2.948124 2.186656 4.257795 4.785993 5.022698 4.362343 2.774044 3.851800 2.391425 2.715028 2.735249 2.624650 2.926672 3.790811 1.099109 1.787550 1.777990 0.000000 1.453541 2.330136 2.422455 2.735376 2.637156 3.384368 2.419922 2.754635 2.627389 3.378819 3.694209 4.146339 4.464043 3.944412 2.992816 2.667083 3.831081 3.646421 0.000000 2.026884 3.223484 2.665410 3.093322 2.463628 3.645577 2.600284 2.533110 2.834558 3.645460 4.502315 4.836540 5.348847 4.675621 3.838838 3.409897 4.737639 4.365269 0.968363 0.000000 2.406645 1.442334 3.087815 2.776197 3.944453 3.721542 3.751842 4.540767 3.985358 4.199546 2.395435 3.361403 2.688654 2.617936 2.383113 2.711808 2.546243 3.353403 2.451256 3.385872 0.000000 4.033619 2.662329 4.630548 4.184830 5.587119 5.037356 5.229729 6.139739 5.352818 5.463500 2.895830 3.933415 2.464861 3.144794 3.059396 3.591478 2.517522 3.965352 4.182914 5.129174 1.769664 0.000000 3.197066 3.059513 3.657304 3.179430 4.082682 4.620956 4.558528 5.021349 4.734849 5.324729 4.198990 5.093252 4.591868 4.194233 3.808108 3.598662 4.067370 4.824192 2.326950 2.937250 1.914019 3.116914 0.000000 4.372027 4.674164 5.066448 4.906131 5.078151 6.133729 5.266716 5.457113 5.121728 6.277546 6.088582 6.799065 6.541868 6.262596 4.924615 4.199345 5.327824 5.835918 2.959902 3.003368 3.923040 5.106407 2.324563 0.000000 4.694765 4.128559 5.133676 4.485187 5.662073 5.993673 6.061881 6.632266 6.146096 6.737789 5.036576 6.062800 5.092949 5.009767 4.653170 4.504141 4.515544 5.744299 3.943981 4.586602 2.725691 2.925418 1.678341 3.099235 0.000000 3.614621 3.882644 3.352970 2.578190 3.553097 4.313022 5.040807 5.256774 5.517456 5.748446 4.691852 5.537073 5.260511 4.302084 5.025715 4.968338 5.393658 5.924743 2.972836 3.259620 2.912539 4.124124 1.676229 3.206634 2.664273 0.000000 5.276500 3.813929 5.862773 5.398102 6.855311 6.158247 6.374812 7.339284 6.431570 6.498083 3.754971 4.701154 2.986248 4.020127 3.935020 4.515294 3.103716 4.710534 5.472289 6.424909 3.083402 1.317911 4.309354 6.186623 3.733679 5.296450 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5034167 0.4289767 0.2879280 1 -1525.86663261 -0.0000 PT8282.700S Thu Jun 9 19:44:18 2022 GINC-C201-46 UVIQOSKI 2022-06-09T00:00:00.000 0 cis-2-s-Clout wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1525.8666326 S2=0. S2-1=0. S2A=0. RMSD=4.964e-09 PG=C01 [X(C6H14Cl2Mo1O4)] 0 -2.1056002517 -0.8663487177 0.643713719 0 -1.9571782612 0.4568747741 -0.1764635216 0 -2.1758989176 -2.1162356978 -0.2292939389 0 -1.3871154008 -2.1316079466 -0.9933664734 0 -2.0557594631 -3.012218112 0.3996096196 0 -3.1520543924 -2.1936543348 -0.7274324067 0 -3.2575035947 -0.8413802999 1.6405969673 0 -3.3240732532 -1.8075040378 2.1648795896 0 -3.1305791922 -0.0506301439 2.3909483612 0 -4.2155332831 -0.6854716429 1.1236165474 0 -2.8514195862 0.4828591831 -1.4120361615 0 -3.90851176 0.3622599117 -1.1319213427 0 -2.7438214401 1.4475035346 -1.9268333411 0 -2.5795145633 -0.3102645821 -2.1205641298 0 -2.1777746141 1.7087109675 0.6742359386 0 -1.5905467617 1.6728607778 1.6031842426 0 -1.8572589096 2.5869847055 0.0964986152 0 -3.2383702908 1.8402727761 0.9308860164 0 -0.8520358626 -0.8801442098 1.3793555454 0 -0.8031582035 -1.6209334345 2.0011031816 0 -0.58804693 0.5018655718 -0.6278848437 0 -0.3172212303 1.8426307554 -1.7506988669 0 0.99236016 -0.3152260596 0.0779074482 0 1.968873004 -0.479142546 2.1810349007 0 2.1333458436 0.6326955075 -0.7072206405 0 1.1445846493 -1.8391336449 -0.6034713848 0 -0.2083524948 2.9123409451 -2.5127736411 Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] 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 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s-Clout.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 cis-2-s-Clout NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s-Clout.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1269.7818814776 27 27 27 1.00e+00 60 F 0.000000 1.563854 0.000000 1.526205 2.582930 0.000000 2.190236 2.773544 1.098282 0.000000 2.160284 3.517980 1.101244 1.778466 0.000000 2.176430 2.959155 1.098642 1.785940 1.772606 0.000000 1.523575 2.584187 2.508310 3.478621 2.774306 2.728979 0.000000 2.164346 3.532379 2.673142 3.719055 2.485183 2.923041 1.101226 0.000000 2.183760 2.868106 3.470419 4.338631 3.727153 3.783822 1.097462 1.781896 0.000000 2.171368 2.845230 2.835059 3.817444 3.256157 2.613807 1.099726 1.771408 1.785015 0.000000 2.569575 1.525445 2.934366 3.025708 4.016304 2.778991 3.352176 4.273581 3.850355 3.107304 0.000000 2.812979 2.174754 3.155887 3.549086 4.143112 2.696022 3.091831 3.989779 3.631290 2.505884 1.100206 0.000000 3.516952 2.159617 3.988034 3.939803 5.076897 3.855288 4.269592 5.260597 4.586635 4.002595 1.098696 1.779366 0.000000 2.859206 2.180672 2.646005 2.451465 3.731775 2.411592 3.858508 4.600122 4.552453 3.652677 1.097720 1.787718 1.776028 0.000000 2.576252 1.529525 3.930215 4.260762 4.730484 4.259384 2.933025 3.987454 2.636327 3.175927 2.511781 2.840878 2.674734 3.471104 0.000000 2.762870 2.186364 4.249455 4.610579 4.859525 4.777030 3.016878 3.928556 2.441863 3.561218 3.478140 3.817255 3.720464 4.333260 1.099576 0.000000 3.505229 2.149851 4.725246 4.865589 5.610914 5.020943 4.012308 5.073586 3.720599 4.162379 2.773333 3.265893 2.485615 3.719015 1.099034 1.782375 0.000000 2.948124 2.186656 4.257795 4.785993 5.022698 4.362343 2.774044 3.851800 2.391425 2.715028 2.735249 2.624650 2.926672 3.790811 1.099109 1.787550 1.777990 0.000000 1.453541 2.330136 2.422455 2.735376 2.637156 3.384368 2.419922 2.754635 2.627389 3.378819 3.694209 4.146339 4.464043 3.944412 2.992816 2.667083 3.831081 3.646421 0.000000 2.026884 3.223484 2.665410 3.093322 2.463628 3.645577 2.600284 2.533110 2.834558 3.645460 4.502315 4.836540 5.348847 4.675621 3.838838 3.409897 4.737639 4.365269 0.968363 0.000000 2.406645 1.442334 3.087815 2.776197 3.944453 3.721542 3.751842 4.540767 3.985358 4.199546 2.395435 3.361403 2.688654 2.617936 2.383113 2.711808 2.546243 3.353403 2.451256 3.385872 0.000000 4.033619 2.662329 4.630548 4.184830 5.587119 5.037356 5.229729 6.139739 5.352818 5.463500 2.895830 3.933415 2.464861 3.144794 3.059396 3.591478 2.517522 3.965352 4.182914 5.129174 1.769664 0.000000 3.197066 3.059513 3.657304 3.179430 4.082682 4.620956 4.558528 5.021349 4.734849 5.324729 4.198990 5.093252 4.591868 4.194233 3.808108 3.598662 4.067370 4.824192 2.326950 2.937250 1.914019 3.116914 0.000000 4.372027 4.674164 5.066448 4.906131 5.078151 6.133729 5.266716 5.457113 5.121728 6.277546 6.088582 6.799065 6.541868 6.262596 4.924615 4.199345 5.327824 5.835918 2.959902 3.003368 3.923040 5.106407 2.324563 0.000000 4.694765 4.128559 5.133676 4.485187 5.662073 5.993673 6.061881 6.632266 6.146096 6.737789 5.036576 6.062800 5.092949 5.009767 4.653170 4.504141 4.515544 5.744299 3.943981 4.586602 2.725691 2.925418 1.678341 3.099235 0.000000 3.614621 3.882644 3.352970 2.578190 3.553097 4.313022 5.040807 5.256774 5.517456 5.748446 4.691852 5.537073 5.260511 4.302084 5.025715 4.968338 5.393658 5.924743 2.972836 3.259620 2.912539 4.124124 1.676229 3.206634 2.664273 0.000000 5.276500 3.813929 5.862773 5.398102 6.855311 6.158247 6.374812 7.339284 6.431570 6.498083 3.754971 4.701154 2.986248 4.020127 3.935020 4.515294 3.103716 4.710534 5.472289 6.424909 3.083402 1.317911 4.309354 6.186623 3.733679 5.296450 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5034167 0.4289767 0.2879280 2 -1525.86663261 -0.0000 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 C C C H H H C H H H C H H H C H H H O H O H Mo Cl O O Cl 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 1 17 1 95 35 17 17 35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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-18.9656 21.2994 -7.5032 5.2331 -9.8304 -733.9294 -506.1355 -443.8292 -3.8386 -0.4417 7.4843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C201-46 UVIQOSKI 2022-06-09T00:00:00.000 0 cis-2-s-CloutNBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8666326 S2=0. S2-1=0. S2A=0. RMSD=7.882e-09 Dipole=-3.2370882,-1.2525593,1.5722654 Quadrupole=3.081224,-1.7652271,-1.315997,3.0895146,-1.6409255,1.780658 PG=C01 [X(C6H14Cl2Mo1O4)] 0 -2.1056002517 -0.8663487177 0.643713719 0 -1.9571782612 0.4568747741 -0.1764635216 0 -2.1758989176 -2.1162356978 -0.2292939389 0 -1.3871154008 -2.1316079466 -0.9933664734 0 -2.0557594631 -3.012218112 0.3996096196 0 -3.1520543924 -2.1936543348 -0.7274324067 0 -3.2575035947 -0.8413802999 1.6405969673 0 -3.3240732532 -1.8075040378 2.1648795896 0 -3.1305791922 -0.0506301439 2.3909483612 0 -4.2155332831 -0.6854716429 1.1236165474 0 -2.8514195862 0.4828591831 -1.4120361615 0 -3.90851176 0.3622599117 -1.1319213427 0 -2.7438214401 1.4475035346 -1.9268333411 0 -2.5795145633 -0.3102645821 -2.1205641298 0 -2.1777746141 1.7087109675 0.6742359386 0 -1.5905467617 1.6728607778 1.6031842426 0 -1.8572589096 2.5869847055 0.0964986152 0 -3.2383702908 1.8402727761 0.9308860164 0 -0.8520358626 -0.8801442098 1.3793555454 0 -0.8031582035 -1.6209334345 2.0011031816 0 -0.58804693 0.5018655718 -0.6278848437 0 -0.3172212303 1.8426307554 -1.7506988669 0 0.99236016 -0.3152260596 0.0779074482 0 1.968873004 -0.479142546 2.1810349007 0 2.1333458436 0.6326955075 -0.7072206405 0 1.1445846493 -1.8391336449 -0.6034713848 0 -0.2083524948 2.9123409451 -2.5127736411 Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] 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 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-s-Clout.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 cis-2-s-Clout wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-s-Clout.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1269.7818814776 27 27 27 1.00e+00 60 F 0.000000 1.563854 0.000000 1.526205 2.582930 0.000000 2.190236 2.773544 1.098282 0.000000 2.160284 3.517980 1.101244 1.778466 0.000000 2.176430 2.959155 1.098642 1.785940 1.772606 0.000000 1.523575 2.584187 2.508310 3.478621 2.774306 2.728979 0.000000 2.164346 3.532379 2.673142 3.719055 2.485183 2.923041 1.101226 0.000000 2.183760 2.868106 3.470419 4.338631 3.727153 3.783822 1.097462 1.781896 0.000000 2.171368 2.845230 2.835059 3.817444 3.256157 2.613807 1.099726 1.771408 1.785015 0.000000 2.569575 1.525445 2.934366 3.025708 4.016304 2.778991 3.352176 4.273581 3.850355 3.107304 0.000000 2.812979 2.174754 3.155887 3.549086 4.143112 2.696022 3.091831 3.989779 3.631290 2.505884 1.100206 0.000000 3.516952 2.159617 3.988034 3.939803 5.076897 3.855288 4.269592 5.260597 4.586635 4.002595 1.098696 1.779366 0.000000 2.859206 2.180672 2.646005 2.451465 3.731775 2.411592 3.858508 4.600122 4.552453 3.652677 1.097720 1.787718 1.776028 0.000000 2.576252 1.529525 3.930215 4.260762 4.730484 4.259384 2.933025 3.987454 2.636327 3.175927 2.511781 2.840878 2.674734 3.471104 0.000000 2.762870 2.186364 4.249455 4.610579 4.859525 4.777030 3.016878 3.928556 2.441863 3.561218 3.478140 3.817255 3.720464 4.333260 1.099576 0.000000 3.505229 2.149851 4.725246 4.865589 5.610914 5.020943 4.012308 5.073586 3.720599 4.162379 2.773333 3.265893 2.485615 3.719015 1.099034 1.782375 0.000000 2.948124 2.186656 4.257795 4.785993 5.022698 4.362343 2.774044 3.851800 2.391425 2.715028 2.735249 2.624650 2.926672 3.790811 1.099109 1.787550 1.777990 0.000000 1.453541 2.330136 2.422455 2.735376 2.637156 3.384368 2.419922 2.754635 2.627389 3.378819 3.694209 4.146339 4.464043 3.944412 2.992816 2.667083 3.831081 3.646421 0.000000 2.026884 3.223484 2.665410 3.093322 2.463628 3.645577 2.600284 2.533110 2.834558 3.645460 4.502315 4.836540 5.348847 4.675621 3.838838 3.409897 4.737639 4.365269 0.968363 0.000000 2.406645 1.442334 3.087815 2.776197 3.944453 3.721542 3.751842 4.540767 3.985358 4.199546 2.395435 3.361403 2.688654 2.617936 2.383113 2.711808 2.546243 3.353403 2.451256 3.385872 0.000000 4.033619 2.662329 4.630548 4.184830 5.587119 5.037356 5.229729 6.139739 5.352818 5.463500 2.895830 3.933415 2.464861 3.144794 3.059396 3.591478 2.517522 3.965352 4.182914 5.129174 1.769664 0.000000 3.197066 3.059513 3.657304 3.179430 4.082682 4.620956 4.558528 5.021349 4.734849 5.324729 4.198990 5.093252 4.591868 4.194233 3.808108 3.598662 4.067370 4.824192 2.326950 2.937250 1.914019 3.116914 0.000000 4.372027 4.674164 5.066448 4.906131 5.078151 6.133729 5.266716 5.457113 5.121728 6.277546 6.088582 6.799065 6.541868 6.262596 4.924615 4.199345 5.327824 5.835918 2.959902 3.003368 3.923040 5.106407 2.324563 0.000000 4.694765 4.128559 5.133676 4.485187 5.662073 5.993673 6.061881 6.632266 6.146096 6.737789 5.036576 6.062800 5.092949 5.009767 4.653170 4.504141 4.515544 5.744299 3.943981 4.586602 2.725691 2.925418 1.678341 3.099235 0.000000 3.614621 3.882644 3.352970 2.578190 3.553097 4.313022 5.040807 5.256774 5.517456 5.748446 4.691852 5.537073 5.260511 4.302084 5.025715 4.968338 5.393658 5.924743 2.972836 3.259620 2.912539 4.124124 1.676229 3.206634 2.664273 0.000000 5.276500 3.813929 5.862773 5.398102 6.855311 6.158247 6.374812 7.339284 6.431570 6.498083 3.754971 4.701154 2.986248 4.020127 3.935020 4.515294 3.103716 4.710534 5.472289 6.424909 3.083402 1.317911 4.309354 6.186623 3.733679 5.296450 0.000000 C6H14Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;27;24;23;25;26/E:(1,2)(3,4);;;;;/CRV:8-1;;;;;/rA:27CCCHHHCHHHCHHHCHHHOHOHMoClO1O1Cl/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;;s21;s23;s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5034167 0.4289767 0.2879280 1 -1525.86663261 -0.0000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.480064 -101.460657 -19.198687 -19.166491 -19.162683 -19.158692 -10.271340 -10.266788 -10.194060 -10.187610 -10.183383 -10.182176 -9.456607 -9.437178 -7.218711 -7.214074 -7.213522 -7.201550 -7.193409 -7.193192 -2.699375 -1.711346 -1.702169 -1.691115 -1.084078 -1.017105 -0.922856 -0.915970 -0.829634 -0.810973 -0.805680 -0.768642 -0.723284 -0.698180 -0.665278 -0.583992 -0.544401 -0.537884 -0.494315 -0.478957 -0.474858 -0.466666 -0.449547 -0.438362 -0.433769 -0.425387 -0.419664 -0.416991 -0.414386 -0.410489 -0.404848 -0.392218 -0.388253 -0.384688 -0.379072 -0.367089 -0.361147 -0.344289 -0.326890 -0.325337 -0.323338 -0.318270 -0.313983 -0.305155 -0.304499 -0.097596 -0.090536 -0.080357 -0.015058 0.014320 0.025459 0.058732 0.063179 0.069453 0.074781 0.094029 0.099389 0.103625 0.114671 0.118377 0.122082 0.134221 0.138752 0.145132 0.151178 0.161277 0.166265 0.168595 0.186340 0.194554 0.200589 0.207105 0.217452 0.225459 0.256844 0.265414 0.315385 0.335839 0.342539 0.361756 0.367899 0.383714 0.396479 0.411723 0.421411 0.440317 0.448889 0.463851 0.478813 0.490660 0.520186 0.531262 0.548604 0.561399 0.563191 0.582070 0.597782 0.607101 0.617709 0.625232 0.632250 0.642339 0.648656 0.661704 0.669294 0.674146 0.679197 0.683831 0.691586 0.696716 0.706522 0.711139 0.713155 0.724527 0.727433 0.732900 0.737442 0.749061 0.755911 0.765083 0.786825 0.793219 0.796432 0.800960 0.811826 0.816812 0.830871 0.857861 0.895819 0.917619 0.933365 0.945372 0.962891 0.964498 0.989495 0.995902 0.999322 1.013899 1.019097 1.026969 1.059658 1.108282 1.112682 1.118099 1.146191 1.157795 1.173360 1.181114 1.195071 1.224662 1.248301 1.264330 1.283460 1.300748 1.310749 1.326345 1.355877 1.363925 1.376335 1.411685 1.427229 1.441391 1.460887 1.490117 1.492356 1.508700 1.510749 1.522246 1.532254 1.541133 1.565657 1.573360 1.599523 1.607815 1.645543 1.666436 1.677518 1.694714 1.706840 1.723294 1.730487 1.748911 1.752971 1.772235 1.783207 1.786075 1.803678 1.807128 1.821088 1.823832 1.827762 1.857980 1.864893 1.879546 1.894369 1.898662 1.920085 1.956569 1.970775 1.982565 2.031088 2.051238 2.083150 2.109053 2.120385 2.132269 2.159314 2.180586 2.214903 2.240143 2.277302 2.366518 2.375785 2.395454 2.400634 2.424914 2.456340 2.466037 2.499422 2.519165 2.541427 2.562426 2.598733 2.606417 2.617720 2.643082 2.654434 2.676818 2.688603 2.718468 2.759297 2.771449 2.786953 2.795289 2.809929 2.821144 2.825471 2.847637 2.849557 2.876158 2.889351 2.911616 2.917544 2.923177 2.933448 2.941325 2.950560 2.973844 3.013960 3.042334 3.094924 3.108195 3.271940 3.391204 3.439441 3.721451 39.587012 136.956087 136.959117 28.743851 28.745355 28.755367 28.753719 15.743633 15.743861 15.735941 15.735237 15.735597 15.735554 21.654751 21.658871 20.542009 20.553388 20.553936 20.535706 20.556644 20.557647 1.435895 1.927092 1.941348 1.952301 2.683284 2.824057 3.329251 3.367066 1.806468 2.950466 3.123653 1.654070 1.380929 1.494624 1.582557 1.858381 1.663755 1.514244 1.369519 1.449748 1.326949 1.590573 1.834120 2.003038 1.708168 1.543458 1.538856 1.292916 1.775845 1.614073 1.388528 1.188307 1.526854 1.689624 1.356995 1.834231 2.338609 2.121027 2.272789 2.231942 2.265748 2.408409 2.162747 2.276267 2.256266 2.609474 2.568814 2.711496 2.699662 1.345068 1.922424 0.877907 1.008158 0.895007 1.208668 1.050874 0.826507 0.841481 1.060390 1.283360 1.119144 1.295632 1.036742 0.979401 0.988612 1.069513 1.187243 1.157989 1.415316 1.308541 1.159303 1.537036 1.502963 1.505216 1.534642 2.241352 1.562578 1.353421 1.576936 1.707409 1.607432 1.499264 1.635510 1.565045 1.825232 1.786141 1.646561 1.738621 2.128278 2.158645 2.336853 1.933540 2.688524 2.137177 2.521855 2.272257 2.060634 1.943233 2.153238 2.378482 2.405751 2.157965 2.260334 2.356731 2.435624 2.296978 2.200549 2.408978 2.385519 2.240204 2.348278 2.220512 2.314307 2.276292 2.275454 2.396677 2.394086 2.355562 2.790918 2.467146 2.295199 2.414068 2.551350 2.363867 2.541994 2.583914 2.650973 2.643309 2.324870 3.293827 3.954290 3.400039 3.500164 3.469975 3.161980 3.282601 3.603330 2.768045 2.580082 2.676937 3.106838 3.411736 3.903889 3.703971 3.101150 3.302200 2.948729 2.996108 2.991357 3.288143 2.958599 3.245702 3.041324 2.952178 2.958672 2.928144 2.748849 2.851979 2.927725 2.699713 3.520217 2.865586 3.083427 2.571232 3.181396 2.385017 2.944295 2.445290 2.583651 2.590254 3.033788 3.482415 3.363999 3.458482 3.514004 2.921104 3.227908 3.367889 3.407785 2.873883 3.200687 2.846079 2.936097 3.014113 3.068131 3.112969 3.385914 3.076702 2.913991 2.978477 3.303492 3.215591 3.404896 3.334826 3.219039 3.471097 3.473980 3.311118 3.115194 3.414332 3.171897 3.203087 3.314985 3.231662 3.318980 3.362016 3.476905 3.432101 3.754532 3.564562 3.551661 3.804402 3.870594 3.620405 3.692439 3.873190 3.708193 3.895173 3.682458 4.228145 3.889623 4.105031 4.235241 4.106650 4.233945 4.280426 4.318073 4.447554 4.484736 4.545931 4.493062 4.516593 4.516029 4.563657 4.533022 4.569363 4.616083 4.576017 4.669569 4.661683 4.587802 4.716747 4.663582 4.771621 4.655405 4.646587 4.661237 4.709949 4.724255 4.734611 4.785463 4.794525 5.293729 5.262572 5.392808 5.829152 8.652425 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 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0.0 0.0 0.0 0.0 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 19 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 21 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 23 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 25 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 26 O 17 -4.0248 -8.7519 1.0050 9.6852 -113.6574 -108.7331 -110.8489 5.7700 1.1702 0.2906 -2.5776 2.3467 0.2309 5.7700 1.1702 0.2906 22.5675 -56.1955 -3.4269 25.2894 -18.9232 -4.7367 4.8337 5.8062 -4.2349 1.2287 -2324.4812 -2013.1502 -670.7681 44.9002 -18.9654 21.2994 -7.5032 5.2332 -9.8305 -733.9293 -506.1355 -443.8292 -3.8386 -0.4417 7.4843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C201-46 UVIQOSKI 2022-06-09T00:00:00.000 0 cis-2-s-Clout wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8666326 S2=0. S2-1=0. S2A=0. RMSD=5.374e-09 Dipole=-3.2370852,-1.2525514,1.5722692 Quadrupole=3.0812398,-1.7652523,-1.3159876,3.0895397,-1.6409173,1.7806439 PG=C01 [X(C6H14Cl2Mo1O4)] 0 -2.1056002517 -0.8663487177 0.643713719 0 -1.9571782612 0.4568747741 -0.1764635216 0 -2.1758989176 -2.1162356978 -0.2292939389 0 -1.3871154008 -2.1316079466 -0.9933664734 0 -2.0557594631 -3.012218112 0.3996096196 0 -3.1520543924 -2.1936543348 -0.7274324067 0 -3.2575035947 -0.8413802999 1.6405969673 0 -3.3240732532 -1.8075040378 2.1648795896 0 -3.1305791922 -0.0506301439 2.3909483612 0 -4.2155332831 -0.6854716429 1.1236165474 0 -2.8514195862 0.4828591831 -1.4120361615 0 -3.90851176 0.3622599117 -1.1319213427 0 -2.7438214401 1.4475035346 -1.9268333411 0 -2.5795145633 -0.3102645821 -2.1205641298 0 -2.1777746141 1.7087109675 0.6742359386 0 -1.5905467617 1.6728607778 1.6031842426 0 -1.8572589096 2.5869847055 0.0964986152 0 -3.2383702908 1.8402727761 0.9308860164 0 -0.8520358626 -0.8801442098 1.3793555454 0 -0.8031582035 -1.6209334345 2.0011031816 0 -0.58804693 0.5018655718 -0.6278848437 0 -0.3172212303 1.8426307554 -1.7506988669 0 0.99236016 -0.3152260596 0.0779074482 0 1.968873004 -0.479142546 2.1810349007 0 2.1333458436 0.6326955075 -0.7072206405 0 1.1445846493 -1.8391336449 -0.6034713848 0 -0.2083524948 2.9123409451 -2.5127736411