Gaussian 16 GINC-C204-2 UVIQOSKI 4-s-di optimization ES64L-G16RevC.01 21-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 43 43 88 88 411 (5D, 7F) def2SVP 123 123 C1[X(C12H24Cl2MoO4)] C1[X(C12H24Cl2MoO4)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP OPT=(calcfc) SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 374.97199999999987 0 1 AuxInfo=1/1/N:36,40,32,28,27,26,22,24,23,31;3,7,11,15,1,2,19,20;25;21/E:(1,2);(1,2,3,4)(5,6)(7,8);;/CRV:8-1,9-1,10.2;7-1,8-1;;/rA:43CCCHHHCHHHCHHHCHHHOOMoCl2OOClC5C5CHHH2CHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s21s23;s21s24s26;s26;s28;s28;s22s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/2877077/uviqoski.SUEWZhBkNl/Gau-2514759.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/2877077/uviqoski.SUEWZhBkNl/" Mem=211Gb NProcShared=64 Chk=4-s-di.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 4-s-di optimization 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 20 21 21 21 21 21 21 21 23 24 26 26 26 27 27 28 28 28 32 32 32 36 36 36 40 40 40 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 21 22 23 24 25 26 27 28 26 27 27 28 32 36 40 29 30 31 33 34 35 37 38 39 41 42 43 1.5936 1.5317 1.5282 1.4095 1.5244 1.5309 1.4252 1.097 1.1004 1.0994 1.0998 1.0972 1.1006 1.1004 1.0997 1.0974 1.0979 1.0996 1.099 1.9411 1.8811 2.3684 1.6829 1.6795 2.2863 2.3627 2.3607 2.4659 1.3297 1.5196 1.6065 1.54 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 25 25 25 27 21 23 23 23 27 27 28 21 21 24 24 24 26 26 36 21 21 21 26 26 26 29 29 30 26 26 26 33 33 34 27 27 27 37 37 38 27 27 27 41 41 42 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 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 21 20 22 23 24 25 26 27 28 22 23 24 25 26 27 28 23 24 25 26 27 28 24 25 27 28 26 28 26 27 28 28 32 27 28 32 28 32 32 36 40 26 36 40 36 40 40 29 30 31 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 112.4662 113.3512 103.1205 109.2511 110.1653 108.2506 114.6098 112.7785 103.4564 110.032 108.0577 107.3511 112.0806 108.5743 111.2126 108.2379 108.8782 107.7182 109.2887 111.6179 110.9901 107.8972 107.9551 108.9734 110.4621 109.7793 111.7116 107.9757 108.6865 108.1201 111.9809 109.1834 110.4072 108.1813 108.8877 108.0974 123.2062 123.6573 76.3723 87.7811 150.4815 77.1478 105.096 147.1065 108.4822 142.0432 163.835 91.3465 93.4861 96.4511 124.6409 124.1707 138.1528 101.2135 79.68 90.6777 68.3074 57.8041 57.9077 76.9386 102.8683 56.6741 61.3457 76.5886 108.5924 97.7063 131.8713 63.5663 68.7059 141.0764 85.847 101.1668 98.8392 119.9863 128.3971 109.4712 126.6343 117.1835 110.031 109.2752 94.5155 86.7375 144.5151 109.4713 160.3042 89.2966 56.5409 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 24 24 21 21 25 25 19 19 -1 -2 182.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0222 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 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 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 19 20 22 24 25 19 19 20 20 22 22 23 23 25 25 28 28 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 23 23 23 28 28 28 32 32 32 23 23 23 27 27 27 32 32 32 21 21 21 23 23 23 27 27 27 28 28 28 21 21 21 24 24 24 26 26 26 40 40 40 21 21 21 24 24 24 26 26 26 36 36 36 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 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 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 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 40 40 40 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 21 21 21 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 20 22 23 24 25 26 27 28 19 22 23 24 25 26 27 28 32 32 32 32 32 36 40 36 40 36 40 36 40 36 40 36 40 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 24 36 40 24 36 40 24 36 40 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 41 42 43 29.7811 156.7213 -87.6168 -94.7704 32.1698 147.8317 148.4291 -84.6307 31.0312 50.0238 169.5361 -72.1164 176.8035 -63.6842 54.6634 -64.404 55.1084 173.4559 177.9377 -62.7932 58.9847 51.6628 170.932 -67.2902 -68.3143 50.9548 172.7327 -25.7972 94.4414 -146.1558 59.6527 178.6149 -61.4554 -68.6838 50.2784 170.2081 174.396 -66.6418 53.288 48.265 168.0468 -73.2444 177.5998 -62.6184 56.0905 -65.04 54.7419 173.4507 -31.0173 -152.9138 88.4441 9.1274 -167.6538 -58.5942 -87.7351 102.2427 -125.4731 -112.765 168.4246 15.1672 26.7937 168.0346 91.04 -88.8538 167.1328 118.4451 -145.8113 146.0621 23.3154 -167.7093 108.2229 -80.0582 120.8436 -27.2434 35.0502 -113.0368 -164.1491 47.7638 -30.596 -178.683 -107.2149 104.698 -99.5163 112.3966 38.7599 -123.952 -9.8922 -172.2364 25.0518 139.1115 10.1878 -152.5241 -38.4643 -116.9877 80.3004 -165.6398 -54.0871 143.201 -102.7392 119.2958 -43.4161 70.6437 -54.3081 142.98 -102.9602 -20.5707 88.7679 -151.5489 79.9322 -170.7293 -51.0461 -118.5628 -9.2243 110.4589 -165.09 -45.09 74.91 103.2664 -136.7336 -16.7336 -61.4441 58.5559 178.5559 165.889 -74.111 45.889 -179.0562 -59.0562 60.9438 -87.3528 32.6472 152.6472 75.7038 -164.2962 -44.2962 122.228 -117.772 2.228 170.0638 -69.9362 50.0638 59.972 179.972 -60.028 -87.6904 32.3096 152.3096 133.6241 -106.3759 13.6241 92.6443 -147.3556 -27.3557 -132.7126 -12.7125 107.2875 -19.6363 100.3638 -139.6363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 434 A 411 A 707 434 2397.6659561677 43 1.00e+00 60 F Berny optimization. local minimum Step number 56 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00222 0.00246 0.00256 0.00273 0.00313 0.00376 0.00412 0.00426 0.00537 0.00591 0.00670 0.00857 0.01408 0.01473 0.01799 0.02069 0.02220 0.02479 0.03032 0.03061 0.03337 0.03431 0.03656 0.03783 0.03810 0.03877 0.03982 0.04024 0.04170 0.04200 0.04240 0.04266 0.04347 0.04367 0.04398 0.04412 0.04490 0.04527 0.04844 0.05225 0.05317 0.05733 0.05965 0.06559 0.06852 0.07029 0.07654 0.07693 0.08321 0.08908 0.09241 0.10272 0.10792 0.11694 0.11826 0.11963 0.12095 0.12223 0.12370 0.12409 0.12562 0.12835 0.13674 0.13769 0.14060 0.14100 0.14152 0.14231 0.14335 0.14561 0.14699 0.15171 0.15253 0.15658 0.15970 0.16229 0.16436 0.17097 0.17458 0.18179 0.19130 0.19943 0.20386 0.22315 0.23593 0.23895 0.25554 0.26113 0.27620 0.28366 0.28772 0.29970 0.30252 0.30880 0.32473 0.34301 0.34381 0.34401 0.34528 0.34540 0.34622 0.34670 0.34743 0.35040 0.35099 0.35147 0.35262 0.35299 0.36923 0.38738 0.39745 0.40162 0.40195 0.40330 0.40417 0.40661 0.40711 0.40924 0.41089 0.42043 0.44488 0.46495 -1.30141730e-07 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3.01199 2.89128 2.88235 2.67386 2.88160 2.88953 2.69169 2.07371 2.07751 2.07707 2.07768 2.07343 2.07954 2.07936 2.07793 2.07360 2.07437 2.07757 2.07700 3.57748 3.53935 4.44779 3.55903 3.55390 4.47318 5.54020 5.52403 6.94503 2.68142 2.68971 3.00135 2.89240 2.88246 2.89219 2.88188 2.07733 2.07761 2.07591 2.07929 2.07360 2.07757 2.07700 2.07792 2.07623 2.07782 2.07936 2.07313 1.97176 1.98668 1.79262 1.92096 1.88686 1.89704 1.99070 1.96903 1.79450 1.92327 1.89219 1.88566 1.94843 1.89738 1.93873 1.88343 1.90495 1.88916 1.91078 1.94774 1.93104 1.88646 1.88547 1.90076 1.92533 1.91435 1.95273 1.88377 1.89645 1.88956 1.94983 1.90380 1.93109 1.88360 1.90604 1.88785 2.15203 2.16333 1.34226 1.49883 2.90267 1.61948 1.82401 2.55468 2.00649 2.53318 2.80716 1.66420 1.70394 1.56796 1.76978 1.63673 2.17513 1.80016 1.59658 1.50719 1.70324 1.76558 1.30030 1.34199 1.51030 0.93594 0.59486 0.93925 1.04638 1.90388 2.44623 1.79248 0.78020 2.33769 1.80045 1.85845 1.90770 1.97556 1.99002 1.92218 1.85151 2.34312 1.81046 1.86576 1.89724 1.96845 1.98881 1.92435 2.59186 1.78666 1.17014 1.93929 1.89828 1.94542 1.88840 1.90676 1.88397 1.93274 1.95124 1.90830 1.90033 1.88456 1.88488 1.93750 1.90402 1.94727 1.88073 1.89948 1.89314 1.91311 1.92848 1.94866 1.88531 1.88693 1.89979 3.44349 3.07938 0.55948 2.77126 -1.48521 -1.64802 0.56376 2.59047 2.58777 -1.48363 0.54308 0.88390 2.95957 -1.24674 3.12596 -1.08155 0.99532 -1.08759 0.98808 3.06495 3.11156 -1.08392 1.03548 0.87770 2.96540 -1.19839 -1.18568 0.90203 3.02143 -0.51881 1.56950 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0.00004 0.00001 0.00008 3.01203 2.89127 2.88234 2.67387 2.88160 2.88953 2.69169 2.07370 2.07751 2.07706 2.07768 2.07343 2.07954 2.07936 2.07793 2.07360 2.07438 2.07757 2.07700 3.57745 3.53934 4.44772 3.55927 3.55377 4.47319 5.54034 5.52407 6.94519 2.68147 2.68970 3.00133 2.89238 2.88249 2.89221 2.88188 2.07733 2.07760 2.07590 2.07930 2.07360 2.07757 2.07700 2.07793 2.07624 2.07783 2.07935 2.07314 1.97175 1.98670 1.79262 1.92096 1.88686 1.89704 1.99069 1.96901 1.79451 1.92329 1.89219 1.88566 1.94843 1.89737 1.93873 1.88343 1.90495 1.88916 1.91078 1.94775 1.93104 1.88646 1.88546 1.90077 1.92534 1.91434 1.95273 1.88377 1.89645 1.88956 1.94983 1.90380 1.93110 1.88359 1.90604 1.88785 2.15204 2.16332 1.34228 1.49896 2.90256 1.61938 1.82408 2.55456 2.00639 2.53303 2.80725 1.66422 1.70408 1.56795 1.76995 1.63694 2.17527 1.80004 1.59648 1.50711 1.70300 1.76536 1.30007 1.34195 1.51039 0.93592 0.59494 0.93922 1.04637 1.90394 2.44630 1.79247 0.78017 2.33774 1.80042 1.85859 1.90765 1.97556 1.98997 1.92217 1.85160 2.34305 1.81046 1.86577 1.89725 1.96845 1.98886 1.92427 2.59160 1.78697 1.17003 1.93922 1.89830 1.94542 1.88835 1.90679 1.88404 1.93274 1.95124 1.90829 1.90033 1.88456 1.88488 1.93752 1.90401 1.94729 1.88071 1.89949 1.89313 1.91307 1.92850 1.94870 1.88529 1.88691 1.89981 3.44346 3.07923 0.55944 2.77122 -1.48526 -1.64807 0.56372 2.59042 2.58772 -1.48368 0.54302 0.88386 2.95953 -1.24678 3.12593 -1.08159 0.99529 -1.08762 0.98805 3.06492 3.11160 -1.08388 1.03554 0.87775 2.96545 -1.19832 -1.18563 0.90208 3.02149 -0.51875 1.56954 -2.62884 1.04677 3.11948 -1.06657 -1.18858 0.88413 2.98126 3.03423 -1.17625 0.92088 0.86589 2.94677 -1.26173 3.11310 -1.08921 0.98548 -1.10570 0.97518 3.04987 -0.48314 -2.59657 1.60245 0.23805 -3.05145 -0.75053 -1.45837 1.74558 -1.34986 -1.29935 -2.08993 0.19276 -0.27169 3.13440 1.78267 -1.63892 2.73394 2.19562 2.80500 1.97492 0.51822 -2.66826 2.10935 -1.11939 1.27908 -1.19260 -0.07034 -2.54202 2.86089 0.38921 -1.70850 2.10300 -1.71615 2.09535 -2.47838 1.33312 0.85399 -2.53387 -0.71081 -1.25167 1.64365 -2.81648 1.86783 -1.52003 0.30302 -1.86384 1.03148 2.85453 0.10451 2.99984 -1.46029 -2.97519 -0.07987 1.74319 -0.30425 2.59108 -1.86905 -0.47251 1.53972 -2.53236 1.52871 -2.74224 -0.53114 -2.53914 -0.52690 1.68420 -3.07527 -0.99851 1.07669 1.24184 -2.96458 -0.88939 -1.00878 1.06798 -3.14001 -2.62738 -0.50494 1.58136 -3.05154 -0.92909 1.15720 -1.04721 1.07523 -3.12166 1.19555 -2.96519 -0.87889 2.60785 -1.60541 0.48588 -3.08704 -1.01712 1.07417 1.21741 -2.99585 -0.90456 -1.02768 1.04224 3.13353 1.56596 -2.64149 -0.52442 1.15344 -3.05401 -0.93693 -3.12038 -1.04465 1.07243 -0.88645 1.18929 -2.97682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.001058 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.896335e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 20 21 21 21 21 21 21 21 23 24 26 26 26 27 27 28 28 28 32 32 32 36 36 36 40 40 40 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 21 22 23 24 25 26 27 28 26 27 27 28 32 36 40 29 30 31 33 34 35 37 38 39 41 42 43 1.5939 1.53 1.5253 1.4149 1.5249 1.5291 1.4244 1.0974 1.0994 1.0991 1.0995 1.0972 1.1004 1.1004 1.0996 1.0973 1.0977 1.0994 1.0991 1.8931 1.8729 2.3537 1.8834 1.8806 2.3671 2.9317 2.9232 3.6752 1.4189 1.4233 1.5882 1.5306 1.5253 1.5305 1.525 1.0993 1.0994 1.0985 1.1003 1.0973 1.0994 1.0991 1.0996 1.0987 1.0995 1.1003 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 25 25 25 27 21 23 23 23 27 27 28 21 21 24 24 24 26 26 36 21 21 21 26 26 26 29 29 30 26 26 26 33 33 34 27 27 27 37 37 38 27 27 27 41 41 42 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 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 21 20 22 23 24 25 26 27 28 22 23 24 25 26 27 28 23 24 25 26 27 28 24 25 27 28 26 28 26 27 28 28 32 27 28 32 28 32 32 36 40 26 36 40 36 40 40 29 30 31 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 112.9737 113.8286 102.7097 110.0627 108.1093 108.6921 114.0584 112.8169 102.8171 110.1953 108.4147 108.0406 111.6369 108.7117 111.0811 107.9126 109.1455 108.2406 109.4799 111.5975 110.6406 108.0862 108.0293 108.9055 110.3132 109.6839 111.883 107.9318 108.6585 108.264 111.7172 109.0798 110.6432 107.9222 109.2081 108.166 123.3023 123.9497 76.906 85.8768 166.311 92.7892 104.5083 146.3723 114.9636 145.1402 160.8382 95.3519 97.6285 89.8378 101.4007 93.7778 124.6256 103.1417 91.477 86.3557 97.5887 101.1602 74.5019 76.8902 86.534 53.6252 34.0832 53.8152 59.9533 109.0843 140.1585 102.7013 44.7021 133.9399 103.158 106.4816 109.3033 113.1912 114.0195 110.1329 106.0837 134.2507 103.7317 106.9003 108.7037 112.7838 113.9503 110.257 148.5025 102.3683 67.0439 111.1129 108.7633 111.4644 108.1976 109.2494 107.9435 110.7376 111.7979 109.3373 108.8808 107.9775 107.9958 111.0106 109.0925 111.5706 107.7577 108.8323 108.4688 109.6133 110.4937 111.6501 108.0201 108.1131 108.8499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 24 21 25 19 -1 197.2975 -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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 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 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 19 20 22 24 25 19 19 20 20 22 22 23 23 25 25 28 28 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 23 23 23 28 28 28 32 32 32 23 23 23 27 27 27 32 32 32 21 21 21 23 23 23 27 27 27 28 28 28 21 21 21 24 24 24 26 26 26 40 40 40 21 21 21 24 24 24 26 26 26 36 36 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 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 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 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 40 40 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 21 21 21 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 20 22 23 24 25 26 27 28 19 22 23 24 25 26 27 28 32 32 32 32 32 36 40 36 40 36 40 36 40 36 40 36 40 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 24 36 40 24 36 40 24 36 40 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 41 42 32.0559 158.7817 -85.0964 -94.4248 32.301 148.4229 148.2684 -85.0059 31.1161 50.6436 169.571 -71.4329 179.1043 -61.9682 57.0278 -62.3146 56.6129 175.6089 178.2793 -62.1041 59.3286 50.2882 169.9048 -68.6624 -67.9343 51.6823 173.115 -29.7259 89.9256 -150.6242 59.9766 178.734 -61.1088 -68.1004 50.657 170.8143 173.8488 -67.3938 52.7634 49.6094 168.8354 -72.2938 178.3651 -62.4089 56.4619 -63.354 55.872 174.7428 -27.6841 -148.7749 91.8118 13.641 -174.8282 -42.9721 -83.5469 100.0179 -77.3184 -74.4298 -119.7319 11.0445 -15.5411 179.5974 102.1477 -93.899 156.6518 125.8092 160.7198 113.1503 29.704 -152.8741 120.8662 -64.121 73.2796 -68.3432 -4.029 -145.6518 163.9099 22.2872 -97.8971 120.4801 -98.3133 120.0639 -142.0014 76.3758 48.9485 -145.1649 -40.7085 -71.691 94.1955 -161.3481 107.0361 -87.0773 17.3791 -106.7794 59.1071 163.5635 6.0078 171.8943 -83.6493 -170.4399 -4.5533 99.9031 -17.4167 148.4699 -107.0737 -27.0707 88.2209 -145.089 87.5824 -157.126 -30.4359 -145.485 -30.1934 96.4967 -176.187 -57.1923 61.7018 71.1684 -169.8369 -50.9428 -57.7865 61.2083 -179.8977 -150.5351 -28.9284 90.608 -174.839 -53.2323 66.3042 -59.9948 61.6119 -178.8517 68.5087 -169.8846 -50.3482 149.3999 -92.0013 27.8211 -176.8895 -58.2906 61.5318 69.7383 -171.6629 -51.8405 -58.8957 59.7032 179.5256 89.7238 -151.3435 -30.0476 66.0862 -174.9811 -53.6852 -178.7882 -59.8555 61.4404 -50.7921 68.1406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:36,40,32,28,27,26,22,24,23,31;3,7,11,15,1,2,19,20;25;21/E:(1,2);(1,2,3,4)(5,6)(7,8);;/CRV:8-1,9-1,10.2;7-1,8-1;;/rA:43CCCHHHCHHHCHHHCHHHOOMoCl2OOClC5C5CHHH2CHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s21s23;s21s24s26;s26;s28;s28;s22s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.593601 0.000000 1.531682 2.598294 0.000000 2.193765 2.792204 1.096969 0.000000 2.151919 3.533259 1.100422 1.780405 0.000000 2.184780 2.955648 1.099383 1.786727 1.776494 0.000000 1.528198 2.608739 2.494985 3.469239 2.743821 2.709718 0.000000 2.157626 3.552467 2.655115 3.698270 2.444355 2.912410 1.099808 0.000000 2.185125 2.896707 3.462048 4.336979 3.701765 3.765120 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4.977079 5.392634 5.844134 2.732623 2.824875 1.880642 3.050372 2.340324 0.000000 4.270852 3.803193 5.486207 5.436331 5.935473 6.315568 5.009245 5.645285 4.538314 5.798358 5.142493 5.914349 5.231777 5.608645 3.540518 2.852855 3.571789 4.546226 3.381179 3.014299 2.367104 3.230277 2.934481 4.198098 0.000000 5.414357 5.141953 5.510064 4.684898 5.883105 6.391436 6.849831 7.232659 7.077184 7.560554 5.765808 6.799668 5.941214 5.383111 6.071133 6.040691 6.071390 7.097172 4.628367 3.778078 2.931748 3.994676 1.418945 2.370999 4.328551 0.000000 4.688080 4.703441 4.392740 3.456946 4.687153 5.238756 6.161802 6.421109 6.614556 6.811816 5.160245 6.096236 5.563798 4.566411 5.931902 6.036407 6.134348 6.833098 4.098792 3.574134 2.923192 4.092454 2.358380 1.423334 4.977357 1.588247 0.000000 6.371960 6.317732 6.508591 5.766322 6.676390 7.485179 7.698962 7.944865 7.839096 8.534354 7.121231 8.118831 7.356380 6.780162 7.141169 6.914975 7.206727 8.182056 5.339353 4.983682 3.675152 3.797867 2.363990 3.181535 4.789093 1.530593 2.603819 0.000000 7.194274 7.182295 7.147007 6.320366 7.265187 8.090053 8.556418 8.747237 8.777340 9.366688 7.861179 8.857745 8.102636 7.400606 8.106060 7.939362 8.167443 9.130549 6.221127 5.862927 4.648083 4.701704 3.333504 3.820369 5.884269 2.182488 2.954527 1.099276 0.000000 6.916151 6.714232 7.246950 6.563463 7.472905 8.223640 8.188682 8.508255 8.196547 9.036662 7.586024 8.609111 7.706026 7.364028 7.338361 7.034151 7.292707 8.415869 5.838455 5.340427 4.055417 4.101081 2.574796 4.009971 4.601757 2.152675 3.536292 1.099423 1.781010 0.000000 6.020579 6.215084 6.179549 5.557622 6.191881 7.220145 7.239530 7.364901 7.359045 8.153297 7.167975 8.091237 7.538426 6.871477 7.026099 6.688501 7.243795 8.027508 4.855479 4.993678 3.400623 2.939594 2.651510 2.936370 4.620645 2.186320 2.799844 1.098524 1.792037 1.777540 0.000000 6.432979 5.853888 6.495170 5.587238 7.019250 7.236431 7.907720 8.408670 8.141570 8.494098 6.199282 7.282808 6.136641 5.773797 6.722550 6.840219 6.495195 7.745385 5.847805 4.481877 4.138589 5.450639 2.402288 3.676228 5.173262 1.525334 2.611782 2.505301 2.747193 2.739179 3.473347 0.000000 7.154730 6.678057 7.014442 6.025872 7.473397 7.723202 8.658189 9.087691 8.981210 9.226771 6.902368 7.960360 6.881340 6.337618 7.663352 7.823253 7.473638 8.654802 6.602505 5.357176 4.989497 6.140512 3.358669 4.171160 6.216956 2.173913 2.869034 2.828917 2.626007 3.213089 3.824054 1.100313 0.000000 6.125840 5.339389 6.194047 5.289295 6.863611 6.812162 7.603494 8.206373 7.867515 8.069515 5.481769 6.569651 5.296578 5.062973 6.200796 6.471744 5.876946 7.178063 5.762441 4.044146 4.179468 5.887505 2.639498 3.845662 5.171942 2.184891 2.896533 3.469257 3.799054 3.696435 4.332457 1.097299 1.787783 0.000000 7.091324 6.427504 7.330713 6.491667 7.857684 8.101880 8.509023 9.049758 8.617723 9.131714 6.878050 7.974830 6.716397 6.581057 7.096565 7.117685 6.768818 8.157729 6.408965 5.020238 4.579829 5.706868 2.704654 4.458977 5.132279 2.155436 3.552555 2.660219 2.952540 2.433888 3.692302 1.099402 1.779352 1.777121 0.000000 4.705366 4.449892 4.203907 3.139515 4.744732 4.785382 6.218937 6.602166 6.799035 6.642000 4.442560 5.373245 4.749906 3.655109 5.793115 6.170935 5.892851 6.595772 4.565815 3.495326 3.656000 5.336791 3.169988 2.373774 5.637513 2.597609 1.530483 3.921436 4.167950 4.730984 4.291141 2.895502 3.051307 2.638865 3.966108 0.000000 5.786652 5.437106 5.236177 4.153732 5.763981 5.735135 7.297996 7.686991 7.879737 7.678944 5.284073 6.215023 5.454974 4.449054 6.736848 7.149618 6.726634 7.543406 5.654683 4.453159 4.623850 6.215356 3.796024 3.341511 6.462809 2.933596 2.180974 4.155841 4.159804 4.927556 4.720721 2.733075 2.536655 2.478248 3.817418 1.099104 0.000000 4.453840 4.441895 3.623392 2.526809 4.097358 4.091192 5.898814 6.177904 6.625812 6.242529 4.283282 5.059052 4.777498 3.352100 5.910090 6.353172 6.156958 6.578792 4.518056 3.790593 4.057434 5.644471 4.013001 2.599015 6.215360 3.537093 2.156944 4.737510 4.942933 5.633759 4.926668 3.983569 4.054790 3.718250 5.057384 1.099588 1.776042 0.000000 4.310661 3.718915 4.062251 3.102260 4.808663 4.567647 5.816774 6.367361 6.321170 6.164952 3.631008 4.640887 3.780568 2.963948 4.969701 5.438641 4.946542 5.784142 4.312388 2.747072 3.374594 5.408998 2.931477 2.661967 5.089454 2.799854 2.187676 4.293510 4.732517 4.918993 4.705612 2.930386 3.379835 2.335432 3.881447 1.098694 1.787392 1.783718 0.000000 5.706545 6.004276 5.146908 4.223986 5.167996 5.980501 7.094396 7.148714 7.626412 7.775382 6.423334 7.268580 6.926146 5.718939 7.292315 7.348639 7.587062 8.141390 5.065967 4.995528 4.134279 4.647251 3.662291 2.396605 6.232924 2.610502 1.525027 2.904667 2.764824 3.993630 2.929591 3.510237 3.325120 4.026136 4.403589 2.506854 2.756459 2.733899 3.475336 0.000000 5.575264 6.039943 4.745750 3.830841 4.668278 5.481303 6.902290 6.860986 7.566140 7.507308 6.320887 7.051766 6.936734 5.519329 7.435252 7.571496 7.827041 8.177534 5.123070 5.242119 4.572939 5.130039 4.447881 2.698756 6.835044 3.554072 2.158799 3.975922 3.849245 5.066426 3.881822 4.406000 4.191911 4.745047 5.375258 2.670211 2.977100 2.435002 3.699713 1.099537 0.000000 6.672946 6.817203 6.097559 5.110997 6.185651 6.863281 8.101659 8.203685 8.629733 8.741193 7.114911 8.003584 7.506459 6.357268 8.093687 8.196256 8.279886 8.970543 6.074589 5.733484 4.983698 5.552407 4.155875 3.354045 6.934643 2.862627 2.170591 3.056448 2.562332 4.069561 3.375347 3.319338 2.800941 3.915009 4.184974 2.824238 2.628057 3.193971 3.822705 1.100348 1.779972 0.000000 5.952692 6.410097 5.520090 4.737536 5.377648 6.452652 7.239204 7.193051 7.686060 8.032131 7.037686 7.859881 7.588979 6.436543 7.600239 7.501170 7.961034 8.467281 5.097003 5.397595 4.181539 4.111712 3.826981 2.631157 6.164978 2.891283 2.182596 2.643642 2.507491 3.723277 2.330949 4.021930 3.916589 4.704843 4.737014 3.469836 3.803695 3.698149 4.332481 1.097054 1.778354 1.787267 0.000000 C12H24Cl2MoO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3958898 0.2471234 0.2140921 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 5.68D-14 1.00D-09 XBig12= 7.25D-01 2.37D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.68D-14 1.00D-09 XBig12= 2.54D-01 9.02D-02. 126 vectors produced by pass 2 Test12= 5.68D-14 1.00D-09 XBig12= 3.88D-03 6.07D-03. 126 vectors produced by pass 3 Test12= 5.68D-14 1.00D-09 XBig12= 2.75D-05 4.37D-04. 126 vectors produced by pass 4 Test12= 5.68D-14 1.00D-09 XBig12= 8.70D-08 1.99D-05. 121 vectors produced by pass 5 Test12= 5.68D-14 1.00D-09 XBig12= 1.14D-10 5.70D-07. 26 vectors produced by pass 6 Test12= 5.68D-14 1.00D-09 XBig12= 1.06D-13 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 777 with 132 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 8 42 17 8 8 17 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.004983111 -0.000913962 0.000532908 0.001829193 0.005837075 -0.002251347 0.001578011 -0.001077940 0.001011865 0.000685835 -0.000373411 -0.000477447 0.000300843 0.000036004 -0.000654738 -0.000090163 0.000298867 -0.000468686 -0.000934775 0.000650011 0.000353097 0.000031831 -0.000053734 -0.000164106 0.000049543 0.000043800 -0.000146758 -0.000237169 -0.000043682 0.000026622 -0.001007787 -0.001208525 0.000599274 -0.000105197 0.000011098 -0.000103691 0.000131260 0.000147600 0.000202534 -0.000004722 -0.000066381 -0.000027399 -0.002138936 -0.001178816 0.000318404 0.000403630 -0.000276626 -0.000671105 0.000152603 -0.000129752 -0.000078068 -0.000376665 0.000642570 0.000294447 -0.014222915 0.022789408 0.012957582 0.000284806 0.012846500 0.005563592 -0.146466996 0.121703097 0.167008562 -0.014214598 -0.038556540 0.182076292 -0.041500682 0.110985350 -0.182881596 0.040278580 -0.172016375 -0.050537448 -0.046356630 0.067981228 0.041295992 0.041194487 0.041024772 0.025865479 0.015050120 -0.101051971 -0.083290392 0.059571360 0.008906542 -0.077677607 0.021525169 -0.003579561 0.014418161 0.014844325 0.009513965 -0.023306467 0.028079418 0.043417342 0.000447185 0.021197836 -0.020701842 0.014771097 0.023497778 -0.003563784 -0.003233742 0.001301409 0.004568518 -0.014730575 -0.002874306 0.019356325 0.003719550 -0.033344429 -0.049926139 0.011251710 0.014709350 -0.010315617 -0.002159146 -0.008499746 -0.020371272 -0.007049547 -0.011030996 -0.001807262 -0.011678621 0.024073176 -0.006375421 -0.021861457 -0.003672726 -0.018594438 -0.014560640 0.018754728 -0.010332163 0.007320927 -0.007428966 -0.008244862 0.007975305 0.182881596 0.042656651 -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 -0.0000 -0.0000 -0.0000 -0.0000 9 -1760.27421389 -0.0000 PT272356.900S 2023-05-21T09:19:59.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1760.2742139 0. 0. 0. 6.726E-9 1.88E-5 C01[X(C12H24Cl2Mo1O4)] 0.4912066 -2.9986643 0.0416792 -0.000008826 -0.000001017 -0.000002275 -0.000001370 -0.000001215 -0.000002952 0.000000909 0.000000833 0.000000173 0.000000115 0.000000070 0.000003478 0.000001507 0.000001602 0.000003025 0.000000327 0.000000095 0.000003427 0.000001673 0.000001620 0.000003607 0.000000330 0.000002566 0.000001960 -0.000000039 0.000001924 -0.000000416 -0.000000047 0.000000528 -0.000000011 0.000000234 -0.000002570 0.000000161 0.000000346 -0.000002285 0.000000069 -0.000000621 -0.000003037 -0.000001022 0.000000081 -0.000002947 0.000001050 -0.000000558 0.000000271 -0.000001688 -0.000000341 0.000001476 -0.000002568 -0.000000633 -0.000001356 -0.000003192 -0.000000587 0.000000251 -0.000001541 0.000014386 -0.000021754 0.000005190 0.000004917 0.000014917 -0.000018077 -0.000113269 0.000004267 0.000034384 0.000017701 0.000013723 -0.000031172 0.000080031 -0.000032007 -0.000078184 0.000008985 -0.000017947 0.000013491 0.000005137 0.000016190 0.000018583 -0.000029037 0.000038582 0.000079881 0.000007483 -0.000001113 0.000001287 0.000027972 0.000027823 -0.000026217 0.000006095 -0.000004249 0.000012251 0.000000098 -0.000008687 -0.000019262 -0.000009498 -0.000009711 0.000015415 -0.000011374 -0.000013204 0.000004982 0.000000949 -0.000006191 -0.000000830 -0.000013001 -0.000002342 -0.000003843 0.000000305 0.000000514 -0.000003434 0.000009353 0.000000933 -0.000001951 -0.000005102 -0.000009580 0.000000386 -0.000003643 -0.000002853 0.000003416 0.000002080 0.000010051 -0.000007514 0.000013262 0.000012690 -0.000015717 -0.000003681 -0.000000330 0.000001997 -0.000002477 -0.000002410 0.000003878 -0.000000173 -0.000004118 0.000009775 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 123 C1[X(C12H24Cl2MoO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=4-s-di.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 4-s-di wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "4-s-di.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2262.2718978506 43 43 43 1.00e+00 60 F 0.000000 1.593874 0.000000 1.529999 2.604796 0.000000 2.187061 2.798623 1.097358 0.000000 2.151446 3.537955 1.099369 1.776205 0.000000 2.181458 2.955724 1.099136 1.789819 1.781337 0.000000 1.525272 2.613661 2.503691 3.472280 2.742839 2.738744 0.000000 2.157251 3.556944 2.660277 3.695275 2.440604 2.941247 1.099461 0.000000 2.182276 2.897479 3.466295 4.330790 3.697339 3.791019 1.097210 1.778115 0.000000 2.172736 2.862392 2.827184 3.818241 3.220884 2.617498 1.100446 1.780093 1.788094 0.000000 2.616740 1.524877 2.917121 2.950159 4.005084 2.771664 3.493425 4.391223 4.006545 3.290293 0.000000 2.866454 2.168179 3.082567 3.411064 4.092472 2.591872 3.289188 4.160235 3.875108 2.752080 1.100352 0.000000 3.560937 2.159610 3.985719 3.896765 5.075817 3.855918 4.393885 5.366329 4.730196 4.162924 1.099593 1.779024 0.000000 2.897959 2.185547 2.649417 2.355766 3.730145 2.491617 4.001328 4.720562 4.687306 3.870650 1.097304 1.785336 1.780298 0.000000 2.601672 1.529074 3.927211 4.289327 4.736218 4.183340 2.909618 3.978841 2.647249 3.070338 2.504634 2.819139 2.668149 3.470063 0.000000 2.788591 2.187510 4.282457 4.691929 4.904597 4.729396 2.930452 3.878729 2.335013 3.386342 3.473573 3.807865 3.705702 4.335834 1.097712 0.000000 3.537770 2.155409 4.742963 4.920439 5.635126 4.967882 3.999217 5.070046 3.725925 4.084116 2.753523 3.222082 2.459590 3.714132 1.099405 1.776628 0.000000 2.953230 2.175104 4.179533 4.732115 4.957296 4.190875 2.767485 3.852324 2.503066 2.577363 2.729042 2.596955 2.938619 3.780633 1.099101 1.790773 1.780499 0.000000 1.414946 2.352630 2.385117 2.685574 2.597235 3.347357 2.389946 2.706996 2.611209 3.346432 3.673970 4.157051 4.455335 3.863464 3.129473 2.869211 3.959117 3.773601 0.000000 2.361476 1.424379 3.140703 2.881587 3.971796 3.781115 3.682205 4.463210 3.868992 4.164903 2.392979 3.349471 2.706034 2.623049 2.390800 2.698623 2.600331 3.350382 2.342067 0.000000 2.920182 2.918305 3.632746 3.344379 4.012304 4.608365 4.151828 4.596100 4.211794 4.991420 4.131112 4.977073 4.574348 4.184480 3.651990 3.387931 4.022270 4.629490 1.893123 1.872945 0.000000 4.323583 4.915540 4.952060 4.863563 4.807444 6.032423 5.092587 5.110122 4.976903 6.148680 6.262266 6.944309 6.826195 6.313152 5.401887 4.760559 5.935007 6.249333 2.912546 4.168428 2.353670 0.000000 4.590715 4.175181 5.054735 4.433040 5.520052 5.952008 5.935761 6.434244 6.003860 6.670741 5.032336 6.057157 5.167903 4.908691 4.875873 4.745536 4.856356 5.942668 3.749567 2.777226 1.883358 3.332038 0.000000 3.471836 3.783202 3.342702 2.629566 3.549512 4.330255 4.875519 5.079353 5.302026 5.624587 4.532872 5.371476 5.120446 4.115598 4.986819 4.977079 5.392634 5.844134 2.732623 2.824875 1.880642 3.050372 2.340324 0.000000 4.270852 3.803193 5.486207 5.436331 5.935473 6.315568 5.009245 5.645285 4.538314 5.798358 5.142493 5.914349 5.231777 5.608645 3.540518 2.852855 3.571789 4.546226 3.381179 3.014299 2.367104 3.230277 2.934481 4.198098 0.000000 5.414357 5.141953 5.510064 4.684898 5.883105 6.391436 6.849831 7.232659 7.077184 7.560554 5.765808 6.799668 5.941214 5.383111 6.071133 6.040691 6.071390 7.097172 4.628367 3.778078 2.931748 3.994676 1.418945 2.370999 4.328551 0.000000 4.688080 4.703441 4.392740 3.456946 4.687153 5.238756 6.161802 6.421109 6.614556 6.811816 5.160245 6.096236 5.563798 4.566411 5.931902 6.036407 6.134348 6.833098 4.098792 3.574134 2.923192 4.092454 2.358380 1.423334 4.977357 1.588247 0.000000 6.371960 6.317732 6.508591 5.766322 6.676390 7.485179 7.698962 7.944865 7.839096 8.534354 7.121231 8.118831 7.356380 6.780162 7.141169 6.914975 7.206727 8.182056 5.339353 4.983682 3.675152 3.797867 2.363990 3.181535 4.789093 1.530593 2.603819 0.000000 7.194274 7.182295 7.147007 6.320366 7.265187 8.090053 8.556418 8.747237 8.777340 9.366688 7.861179 8.857745 8.102636 7.400606 8.106060 7.939362 8.167443 9.130549 6.221127 5.862927 4.648083 4.701704 3.333504 3.820369 5.884269 2.182488 2.954527 1.099276 0.000000 6.916151 6.714232 7.246950 6.563463 7.472905 8.223640 8.188682 8.508255 8.196547 9.036662 7.586024 8.609111 7.706026 7.364028 7.338361 7.034151 7.292707 8.415869 5.838455 5.340427 4.055417 4.101081 2.574796 4.009971 4.601757 2.152675 3.536292 1.099423 1.781010 0.000000 6.020579 6.215084 6.179549 5.557622 6.191881 7.220145 7.239530 7.364901 7.359045 8.153297 7.167975 8.091237 7.538426 6.871477 7.026099 6.688501 7.243795 8.027508 4.855479 4.993678 3.400623 2.939594 2.651510 2.936370 4.620645 2.186320 2.799844 1.098524 1.792037 1.777540 0.000000 6.432979 5.853888 6.495170 5.587238 7.019250 7.236431 7.907720 8.408670 8.141570 8.494098 6.199282 7.282808 6.136641 5.773797 6.722550 6.840219 6.495195 7.745385 5.847805 4.481877 4.138589 5.450639 2.402288 3.676228 5.173262 1.525334 2.611782 2.505301 2.747193 2.739179 3.473347 0.000000 7.154730 6.678057 7.014442 6.025872 7.473397 7.723202 8.658189 9.087691 8.981210 9.226771 6.902368 7.960360 6.881340 6.337618 7.663352 7.823253 7.473638 8.654802 6.602505 5.357176 4.989497 6.140512 3.358669 4.171160 6.216956 2.173913 2.869034 2.828917 2.626007 3.213089 3.824054 1.100313 0.000000 6.125840 5.339389 6.194047 5.289295 6.863611 6.812162 7.603494 8.206373 7.867515 8.069515 5.481769 6.569651 5.296578 5.062973 6.200796 6.471744 5.876946 7.178063 5.762441 4.044146 4.179468 5.887505 2.639498 3.845662 5.171942 2.184891 2.896533 3.469257 3.799054 3.696435 4.332457 1.097299 1.787783 0.000000 7.091324 6.427504 7.330713 6.491667 7.857684 8.101880 8.509023 9.049758 8.617723 9.131714 6.878050 7.974830 6.716397 6.581057 7.096565 7.117685 6.768818 8.157729 6.408965 5.020238 4.579829 5.706868 2.704654 4.458977 5.132279 2.155436 3.552555 2.660219 2.952540 2.433888 3.692302 1.099402 1.779352 1.777121 0.000000 4.705366 4.449892 4.203907 3.139515 4.744732 4.785382 6.218937 6.602166 6.799035 6.642000 4.442560 5.373245 4.749906 3.655109 5.793115 6.170935 5.892851 6.595772 4.565815 3.495326 3.656000 5.336791 3.169988 2.373774 5.637513 2.597609 1.530483 3.921436 4.167950 4.730984 4.291141 2.895502 3.051307 2.638865 3.966108 0.000000 5.786652 5.437106 5.236177 4.153732 5.763981 5.735135 7.297996 7.686991 7.879737 7.678944 5.284073 6.215023 5.454974 4.449054 6.736848 7.149618 6.726634 7.543406 5.654683 4.453159 4.623850 6.215356 3.796024 3.341511 6.462809 2.933596 2.180974 4.155841 4.159804 4.927556 4.720721 2.733075 2.536655 2.478248 3.817418 1.099104 0.000000 4.453840 4.441895 3.623392 2.526809 4.097358 4.091192 5.898814 6.177904 6.625812 6.242529 4.283282 5.059052 4.777498 3.352100 5.910090 6.353172 6.156958 6.578792 4.518056 3.790593 4.057434 5.644471 4.013001 2.599015 6.215360 3.537093 2.156944 4.737510 4.942933 5.633759 4.926668 3.983569 4.054790 3.718250 5.057384 1.099588 1.776042 0.000000 4.310661 3.718915 4.062251 3.102260 4.808663 4.567647 5.816774 6.367361 6.321170 6.164952 3.631008 4.640887 3.780568 2.963948 4.969701 5.438641 4.946542 5.784142 4.312388 2.747072 3.374594 5.408998 2.931477 2.661967 5.089454 2.799854 2.187676 4.293510 4.732517 4.918993 4.705612 2.930386 3.379835 2.335432 3.881447 1.098694 1.787392 1.783718 0.000000 5.706545 6.004276 5.146908 4.223986 5.167996 5.980501 7.094396 7.148714 7.626412 7.775382 6.423334 7.268580 6.926146 5.718939 7.292315 7.348639 7.587062 8.141390 5.065967 4.995528 4.134279 4.647251 3.662291 2.396605 6.232924 2.610502 1.525027 2.904667 2.764824 3.993630 2.929591 3.510237 3.325120 4.026136 4.403589 2.506854 2.756459 2.733899 3.475336 0.000000 5.575264 6.039943 4.745750 3.830841 4.668278 5.481303 6.902290 6.860986 7.566140 7.507308 6.320887 7.051766 6.936734 5.519329 7.435252 7.571496 7.827041 8.177534 5.123070 5.242119 4.572939 5.130039 4.447881 2.698756 6.835044 3.554072 2.158799 3.975922 3.849245 5.066426 3.881822 4.406000 4.191911 4.745047 5.375258 2.670211 2.977100 2.435002 3.699713 1.099537 0.000000 6.672946 6.817203 6.097559 5.110997 6.185651 6.863281 8.101659 8.203685 8.629733 8.741193 7.114911 8.003584 7.506459 6.357268 8.093687 8.196256 8.279886 8.970543 6.074589 5.733484 4.983698 5.552407 4.155875 3.354045 6.934643 2.862627 2.170591 3.056448 2.562332 4.069561 3.375347 3.319338 2.800941 3.915009 4.184974 2.824238 2.628057 3.193971 3.822705 1.100348 1.779972 0.000000 5.952692 6.410097 5.520090 4.737536 5.377648 6.452652 7.239204 7.193051 7.686060 8.032131 7.037686 7.859881 7.588979 6.436543 7.600239 7.501170 7.961034 8.467281 5.097003 5.397595 4.181539 4.111712 3.826981 2.631157 6.164978 2.891283 2.182596 2.643642 2.507491 3.723277 2.330949 4.021930 3.916589 4.704843 4.737014 3.469836 3.803695 3.698149 4.332481 1.097054 1.778354 1.787267 0.000000 C12H24Cl2MoO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3958898 0.2471234 0.2140921 1 -1760.27421389 -0.0000 PT12863.500S 2023-05-21T09:23:27.000 GINC-C204-2 UVIQOSKI 2023-05-21T00:00:00.000 0 4-s-di wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1760.2742139 S2=0. S2-1=0. S2A=0. RMSD=6.124e-09 PG=C01 [X(C12H24Cl2Mo1O4)] 0 -1.9765310998 -0.5849653631 0.7859819117 0 -2.0234267654 0.4525122863 -0.4230987288 0 -1.9244222804 -2.0417229268 0.3211814188 0 -1.1338433457 -2.2009632692 -0.4230111007 0 -1.706123156 -2.6810556525 1.1884827559 0 -2.8881584977 -2.3558024545 -0.1038662463 0 -3.0997819556 -0.39946696 1.8010444516 0 -3.0173719101 -1.167429311 2.5835128409 0 -3.0498926688 0.5848463285 2.283234413 0 -4.0819769683 -0.5101524866 1.3172845847 0 -2.7512560916 -0.0655346976 -1.6588745936 0 -3.7952745449 -0.3107365285 -1.4125472892 0 -2.7604918896 0.711955878 -2.4363891573 0 -2.2688174933 -0.9600038419 -2.0727033501 0 -2.5828158485 1.8154026626 -0.0136107858 0 -2.0953809911 2.1990732995 0.8920243908 0 -2.4043196785 2.5356097671 -0.8248641694 0 -3.6667528236 1.7538035025 0.1575901767 0 -0.7448976912 -0.2785692492 1.4114995464 0 -0.6470237047 0.6204416514 -0.7489356371 0 0.7517197571 0.409866983 0.478703762 0 1.90639682 0.19845884 2.518749871 0 2.1252729649 0.7857700814 -0.7538078802 0 1.3111394058 -1.2994309768 -0.0709918768 0 0.7065075264 2.7352489905 0.9188593438 0 3.0023522133 -0.1847959924 -1.3034788138 0 2.1725584187 -1.5333637731 -1.1796455864 0 4.2634248521 -0.1712362706 -0.4361678713 0 5.0271330871 -0.8526760803 -0.8371621683 0 4.6792283812 0.8465192591 -0.4325694844 0 4.0397271052 -0.449107363 0.6028234354 0 3.3475136148 0.2023350202 -2.7379250435 0 3.9529325151 -0.5810651294 -3.2179669335 0 2.4473470601 0.3750709743 -3.3411898434 0 3.9362770456 1.1307827777 -2.7327933037 0 1.2760872519 -1.7911936798 -2.3930047017 0 1.8756815434 -2.035593851 -3.2811399085 0 0.6235984576 -2.6507333265 -2.1819504805 0 0.6438831553 -0.9217981729 -2.6201550494 0 3.0273290837 -2.7612927345 -0.8842381876 0 2.3868467471 -3.6536711779 -0.8349879391 0 3.767204835 -2.917027217 -1.6836734656 0 3.5545715133 -2.6666258758 0.0731444534 Gaussian 16 GINC-C204-2 UVIQOSKI 4-s-di frequency and population ES64L-G16RevC.01 21-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 123 C1[X(C12H24Cl2MoO4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=4-s-di.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 4-s-di frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "4-s-di.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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 20 21 21 21 21 21 21 21 23 24 26 26 26 27 27 28 28 28 32 32 32 36 36 36 40 40 40 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 21 22 23 24 25 26 27 28 26 27 27 28 32 36 40 29 30 31 33 34 35 37 38 39 41 42 43 1.5939 1.53 1.5253 1.4149 1.5249 1.5291 1.4244 1.0974 1.0994 1.0991 1.0995 1.0972 1.1004 1.1004 1.0996 1.0973 1.0977 1.0994 1.0991 1.8931 1.8729 2.3537 1.8834 1.8806 2.3671 2.9317 2.9232 3.6752 1.4189 1.4233 1.5882 1.5306 1.5253 1.5305 1.525 1.0993 1.0994 1.0985 1.1003 1.0973 1.0994 1.0991 1.0996 1.0987 1.0995 1.1003 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 25 25 25 27 21 23 23 23 27 27 28 21 21 24 24 24 26 26 36 21 21 21 26 26 26 29 29 30 26 26 26 33 33 34 27 27 27 37 37 38 27 27 27 41 41 42 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 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 21 20 22 23 24 25 26 27 28 22 23 24 25 26 27 28 23 24 25 26 27 28 24 25 27 28 26 28 26 27 28 28 32 27 28 32 28 32 32 36 40 26 36 40 36 40 40 29 30 31 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 112.9737 113.8286 102.7097 110.0627 108.1093 108.6921 114.0584 112.8169 102.8171 110.1953 108.4147 108.0406 111.6369 108.7117 111.0811 107.9126 109.1455 108.2406 109.4799 111.5975 110.6406 108.0862 108.0293 108.9055 110.3132 109.6839 111.883 107.9318 108.6585 108.264 111.7172 109.0798 110.6432 107.9222 109.2081 108.166 123.3023 123.9497 76.906 85.8768 166.311 92.7892 104.5083 146.3723 114.9636 145.1402 160.8382 95.3519 97.6285 89.8378 101.4007 93.7778 124.6256 103.1417 91.477 86.3557 97.5887 101.1602 74.5019 76.8902 86.534 53.6252 34.0832 53.8152 59.9533 109.0843 140.1585 102.7013 44.7021 133.9399 103.158 106.4816 109.3033 113.1912 114.0195 110.1329 106.0837 134.2507 103.7317 106.9003 108.7037 112.7838 113.9503 110.257 148.5025 102.3683 67.0439 111.1129 108.7633 111.4644 108.1976 109.2494 107.9435 110.7376 111.7979 109.3373 108.8808 107.9775 107.9958 111.0106 109.0925 111.5706 107.7577 108.8323 108.4688 109.6133 110.4937 111.6501 108.0201 108.1131 108.8499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 24 24 21 21 25 25 19 19 -1 -2 197.2975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4352 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 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 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 19 20 22 24 25 19 19 20 20 22 22 23 23 25 25 28 28 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 23 23 23 28 28 28 32 32 32 23 23 23 27 27 27 32 32 32 21 21 21 23 23 23 27 27 27 28 28 28 21 21 21 24 24 24 26 26 26 40 40 40 21 21 21 24 24 24 26 26 26 36 36 36 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 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 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 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 40 40 40 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 21 21 21 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 20 22 23 24 25 26 27 28 19 22 23 24 25 26 27 28 32 32 32 32 32 36 40 36 40 36 40 36 40 36 40 36 40 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 29 30 31 24 36 40 24 36 40 24 36 40 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 41 42 43 32.0559 158.7817 -85.0964 -94.4248 32.301 148.4229 148.2684 -85.0059 31.1161 50.6436 169.571 -71.4329 179.1043 -61.9682 57.0278 -62.3146 56.6129 175.6089 178.2793 -62.1041 59.3286 50.2882 169.9048 -68.6624 -67.9343 51.6823 173.115 -29.7259 89.9256 -150.6242 59.9766 178.734 -61.1088 -68.1004 50.657 170.8143 173.8488 -67.3938 52.7634 49.6094 168.8354 -72.2938 178.3651 -62.4089 56.4619 -63.354 55.872 174.7428 -27.6841 -148.7749 91.8118 13.641 -174.8282 -42.9721 -83.5469 100.0179 -77.3184 -74.4298 -119.7319 11.0445 -15.5411 179.5974 102.1477 -93.899 156.6518 125.8092 160.7198 113.1503 29.704 -152.8741 120.8662 -64.121 73.2796 -68.3432 -4.029 -145.6518 163.9099 22.2872 -97.8971 120.4801 -98.3133 120.0639 -142.0014 76.3758 48.9485 -145.1649 -40.7085 -71.691 94.1955 -161.3481 107.0361 -87.0773 17.3791 -106.7794 59.1071 163.5635 6.0078 171.8943 -83.6493 -170.4399 -4.5533 99.9031 -17.4167 148.4699 -107.0737 -27.0707 88.2209 -145.089 87.5824 -157.126 -30.4359 -145.485 -30.1934 96.4967 -176.187 -57.1923 61.7018 71.1684 -169.8369 -50.9428 -57.7865 61.2083 -179.8977 -150.5351 -28.9284 90.608 -174.839 -53.2323 66.3042 -59.9948 61.6119 -178.8517 68.5087 -169.8846 -50.3482 149.3999 -92.0013 27.8211 -176.8895 -58.2906 61.5318 69.7383 -171.6629 -51.8405 -58.8957 59.7032 179.5256 89.7238 -151.3435 -30.0476 66.0862 -174.9811 -53.6852 -178.7882 -59.8555 61.4404 -50.7921 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00216 0.00230 0.00240 0.00271 0.00300 0.00339 0.00361 0.00385 0.00422 0.00614 0.00664 0.00787 0.01002 0.01072 0.01363 0.01826 0.02302 0.02364 0.02759 0.03003 0.03096 0.03389 0.03448 0.03517 0.03542 0.03603 0.03630 0.03716 0.03884 0.04065 0.04156 0.04182 0.04254 0.04320 0.04339 0.04365 0.04404 0.04471 0.04530 0.05183 0.05264 0.05392 0.05898 0.06068 0.06229 0.06726 0.06992 0.07306 0.07494 0.07826 0.07936 0.09220 0.10265 0.10649 0.11258 0.11661 0.11778 0.11854 0.11886 0.11948 0.12044 0.12085 0.12198 0.12251 0.12464 0.13622 0.13844 0.13898 0.13966 0.14108 0.14235 0.14265 0.14310 0.14382 0.14670 0.14860 0.15214 0.15498 0.15683 0.16256 0.16892 0.18330 0.20204 0.21086 0.21625 0.22423 0.23284 0.23729 0.25111 0.26100 0.27939 0.27988 0.28459 0.29404 0.30518 0.31795 0.32468 0.34383 0.34389 0.34443 0.34461 0.34527 0.34574 0.34577 0.34596 0.34606 0.34647 0.34678 0.34706 0.34726 0.34751 0.34770 0.34788 0.34839 0.34850 0.35081 0.35183 0.35195 0.35273 0.35283 0.35296 0.36469 Angle between quadratic step and forces= 71.78 degrees. 1 2 0.00059605 0.00000030 0.00000036 0.00000007 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 3.01199 2.89128 2.88235 2.67386 2.88160 2.88953 2.69169 2.07371 2.07751 2.07707 2.07768 2.07343 2.07954 2.07936 2.07793 2.07360 2.07437 2.07757 2.07700 3.57748 3.53935 4.44779 3.55903 3.55390 4.47318 5.54020 5.52403 6.94503 2.68142 2.68971 3.00135 2.89240 2.88246 2.89219 2.88188 2.07733 2.07761 2.07591 2.07929 2.07360 2.07757 2.07700 2.07792 2.07623 2.07782 2.07936 2.07313 1.97176 1.98668 1.79262 1.92096 1.88686 1.89704 1.99070 1.96903 1.79450 1.92327 1.89219 1.88566 1.94843 1.89738 1.93873 1.88343 1.90495 1.88916 1.91078 1.94774 1.93104 1.88646 1.88547 1.90076 1.92533 1.91435 1.95273 1.88377 1.89645 1.88956 1.94983 1.90380 1.93109 1.88360 1.90604 1.88785 2.15203 2.16333 1.34226 1.49883 2.90267 1.61948 1.82401 2.55468 2.00649 2.53318 2.80716 1.66420 1.70394 1.56796 1.76978 1.63673 2.17513 1.80016 1.59658 1.50719 1.70324 1.76558 1.30030 1.34199 1.51030 0.93594 0.59486 0.93925 1.04638 1.90388 2.44623 1.79248 0.78020 2.33769 1.80045 1.85845 1.90770 1.97556 1.99002 1.92218 1.85151 2.34312 1.81046 1.86576 1.89724 1.96845 1.98881 1.92435 2.59186 1.78666 1.17014 1.93929 1.89828 1.94542 1.88840 1.90676 1.88397 1.93274 1.95124 1.90830 1.90033 1.88456 1.88488 1.93750 1.90402 1.94727 1.88073 1.89948 1.89314 1.91311 1.92848 1.94866 1.88531 1.88693 1.89979 3.44349 3.07938 0.55948 2.77126 -1.48521 -1.64802 0.56376 2.59047 2.58777 -1.48363 0.54308 0.88390 2.95957 -1.24674 3.12596 -1.08155 0.99532 -1.08759 0.98808 3.06495 3.11156 -1.08392 1.03548 0.87770 2.96540 -1.19839 -1.18568 0.90203 3.02143 -0.51881 1.56950 -2.62889 1.04679 3.11950 -1.06655 -1.18858 0.88413 2.98127 3.03423 -1.17624 0.92090 0.86585 2.94673 -1.26177 3.11306 -1.08924 0.98545 -1.10574 0.97515 3.04984 -0.48318 -2.59661 1.60242 0.23808 -3.05133 -0.75000 -1.45817 1.74564 -1.34946 -1.29904 -2.08972 0.19276 -0.27124 3.13457 1.78281 -1.63885 2.73409 2.19579 2.80509 1.97485 0.51843 -2.66816 2.10951 -1.11912 1.27897 -1.19281 -0.07032 -2.54210 2.86077 0.38898 -1.70863 2.10277 -1.71589 2.09551 -2.47839 1.33301 0.85431 -2.53361 -0.71050 -1.25124 1.64402 -2.81605 1.86813 -1.51979 0.30332 -1.86365 1.03161 2.85472 0.10486 3.00012 -1.45995 -2.97474 -0.07947 1.74364 -0.30398 2.59129 -1.86879 -0.47247 1.53975 -2.53228 1.52860 -2.74237 -0.53121 -2.53919 -0.52697 1.68419 -3.07504 -0.99819 1.07690 1.24212 -2.96421 -0.88912 -1.00856 1.06829 -3.13981 -2.62733 -0.50490 1.58141 -3.05152 -0.92908 1.15723 -1.04711 1.07533 -3.12155 1.19570 -2.96505 -0.87874 2.60752 -1.60573 0.48557 -3.08730 -1.01736 1.07393 1.21716 -2.99608 -0.90479 -1.02792 1.04202 3.13331 1.56598 -2.64144 -0.52443 1.15342 -3.05400 -0.93698 -3.12044 -1.04468 1.07234 -0.88649 1.18928 -2.97689 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 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-1.52071 0.30223 -1.86491 1.03083 2.85376 0.10349 2.99922 -1.46103 -2.97655 -0.08081 1.74212 -0.30520 2.59053 -1.86972 -0.47237 1.53977 -2.53229 1.52904 -2.74200 -0.53087 -2.53893 -0.52678 1.68434 -3.07607 -0.99923 1.07601 1.24084 -2.96550 -0.89026 -1.00954 1.06731 -3.14064 -2.62699 -0.50457 1.58173 -3.05134 -0.92891 1.15738 -1.04707 1.07535 -3.12154 1.19568 -2.96508 -0.87879 2.60857 -1.60471 0.48657 -3.08624 -1.01634 1.07494 1.21821 -2.99507 -0.90379 -1.02688 1.04303 3.13430 1.56634 -2.64112 -0.52399 1.15366 -3.05380 -0.93667 -3.12008 -1.04435 1.07277 -0.88616 1.18957 -2.97649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.002919 0.000596 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.633977e-07 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2262.2718978506 43 43 43 1.00e+00 60 F 0.000000 1.593874 0.000000 1.529999 2.604796 0.000000 2.187061 2.798623 1.097358 0.000000 2.151446 3.537955 1.099369 1.776205 0.000000 2.181458 2.955724 1.099136 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6.148680 6.262266 6.944309 6.826195 6.313152 5.401887 4.760559 5.935007 6.249333 2.912546 4.168428 2.353670 0.000000 4.590715 4.175181 5.054735 4.433040 5.520052 5.952008 5.935761 6.434244 6.003860 6.670741 5.032336 6.057157 5.167903 4.908691 4.875873 4.745536 4.856356 5.942668 3.749567 2.777226 1.883358 3.332038 0.000000 3.471836 3.783202 3.342702 2.629566 3.549512 4.330255 4.875519 5.079353 5.302026 5.624587 4.532872 5.371476 5.120446 4.115598 4.986819 4.977079 5.392634 5.844134 2.732623 2.824875 1.880642 3.050372 2.340324 0.000000 4.270852 3.803193 5.486207 5.436331 5.935473 6.315568 5.009245 5.645285 4.538314 5.798358 5.142493 5.914349 5.231777 5.608645 3.540518 2.852855 3.571789 4.546226 3.381179 3.014299 2.367104 3.230277 2.934481 4.198098 0.000000 5.414357 5.141953 5.510064 4.684898 5.883105 6.391436 6.849831 7.232659 7.077184 7.560554 5.765808 6.799668 5.941214 5.383111 6.071133 6.040691 6.071390 7.097172 4.628367 3.778078 2.931748 3.994676 1.418945 2.370999 4.328551 0.000000 4.688080 4.703441 4.392740 3.456946 4.687153 5.238756 6.161802 6.421109 6.614556 6.811816 5.160245 6.096236 5.563798 4.566411 5.931902 6.036407 6.134348 6.833098 4.098792 3.574134 2.923192 4.092454 2.358380 1.423334 4.977357 1.588247 0.000000 6.371960 6.317732 6.508591 5.766322 6.676390 7.485179 7.698962 7.944865 7.839096 8.534354 7.121231 8.118831 7.356380 6.780162 7.141169 6.914975 7.206727 8.182056 5.339353 4.983682 3.675152 3.797867 2.363990 3.181535 4.789093 1.530593 2.603819 0.000000 7.194274 7.182295 7.147007 6.320366 7.265187 8.090053 8.556418 8.747237 8.777340 9.366688 7.861179 8.857745 8.102636 7.400606 8.106060 7.939362 8.167443 9.130549 6.221127 5.862927 4.648083 4.701704 3.333504 3.820369 5.884269 2.182488 2.954527 1.099276 0.000000 6.916151 6.714232 7.246950 6.563463 7.472905 8.223640 8.188682 8.508255 8.196547 9.036662 7.586024 8.609111 7.706026 7.364028 7.338361 7.034151 7.292707 8.415869 5.838455 5.340427 4.055417 4.101081 2.574796 4.009971 4.601757 2.152675 3.536292 1.099423 1.781010 0.000000 6.020579 6.215084 6.179549 5.557622 6.191881 7.220145 7.239530 7.364901 7.359045 8.153297 7.167975 8.091237 7.538426 6.871477 7.026099 6.688501 7.243795 8.027508 4.855479 4.993678 3.400623 2.939594 2.651510 2.936370 4.620645 2.186320 2.799844 1.098524 1.792037 1.777540 0.000000 6.432979 5.853888 6.495170 5.587238 7.019250 7.236431 7.907720 8.408670 8.141570 8.494098 6.199282 7.282808 6.136641 5.773797 6.722550 6.840219 6.495195 7.745385 5.847805 4.481877 4.138589 5.450639 2.402288 3.676228 5.173262 1.525334 2.611782 2.505301 2.747193 2.739179 3.473347 0.000000 7.154730 6.678057 7.014442 6.025872 7.473397 7.723202 8.658189 9.087691 8.981210 9.226771 6.902368 7.960360 6.881340 6.337618 7.663352 7.823253 7.473638 8.654802 6.602505 5.357176 4.989497 6.140512 3.358669 4.171160 6.216956 2.173913 2.869034 2.828917 2.626007 3.213089 3.824054 1.100313 0.000000 6.125840 5.339389 6.194047 5.289295 6.863611 6.812162 7.603494 8.206373 7.867515 8.069515 5.481769 6.569651 5.296578 5.062973 6.200796 6.471744 5.876946 7.178063 5.762441 4.044146 4.179468 5.887505 2.639498 3.845662 5.171942 2.184891 2.896533 3.469257 3.799054 3.696435 4.332457 1.097299 1.787783 0.000000 7.091324 6.427504 7.330713 6.491667 7.857684 8.101880 8.509023 9.049758 8.617723 9.131714 6.878050 7.974830 6.716397 6.581057 7.096565 7.117685 6.768818 8.157729 6.408965 5.020238 4.579829 5.706868 2.704654 4.458977 5.132279 2.155436 3.552555 2.660219 2.952540 2.433888 3.692302 1.099402 1.779352 1.777121 0.000000 4.705366 4.449892 4.203907 3.139515 4.744732 4.785382 6.218937 6.602166 6.799035 6.642000 4.442560 5.373245 4.749906 3.655109 5.793115 6.170935 5.892851 6.595772 4.565815 3.495326 3.656000 5.336791 3.169988 2.373774 5.637513 2.597609 1.530483 3.921436 4.167950 4.730984 4.291141 2.895502 3.051307 2.638865 3.966108 0.000000 5.786652 5.437106 5.236177 4.153732 5.763981 5.735135 7.297996 7.686991 7.879737 7.678944 5.284073 6.215023 5.454974 4.449054 6.736848 7.149618 6.726634 7.543406 5.654683 4.453159 4.623850 6.215356 3.796024 3.341511 6.462809 2.933596 2.180974 4.155841 4.159804 4.927556 4.720721 2.733075 2.536655 2.478248 3.817418 1.099104 0.000000 4.453840 4.441895 3.623392 2.526809 4.097358 4.091192 5.898814 6.177904 6.625812 6.242529 4.283282 5.059052 4.777498 3.352100 5.910090 6.353172 6.156958 6.578792 4.518056 3.790593 4.057434 5.644471 4.013001 2.599015 6.215360 3.537093 2.156944 4.737510 4.942933 5.633759 4.926668 3.983569 4.054790 3.718250 5.057384 1.099588 1.776042 0.000000 4.310661 3.718915 4.062251 3.102260 4.808663 4.567647 5.816774 6.367361 6.321170 6.164952 3.631008 4.640887 3.780568 2.963948 4.969701 5.438641 4.946542 5.784142 4.312388 2.747072 3.374594 5.408998 2.931477 2.661967 5.089454 2.799854 2.187676 4.293510 4.732517 4.918993 4.705612 2.930386 3.379835 2.335432 3.881447 1.098694 1.787392 1.783718 0.000000 5.706545 6.004276 5.146908 4.223986 5.167996 5.980501 7.094396 7.148714 7.626412 7.775382 6.423334 7.268580 6.926146 5.718939 7.292315 7.348639 7.587062 8.141390 5.065967 4.995528 4.134279 4.647251 3.662291 2.396605 6.232924 2.610502 1.525027 2.904667 2.764824 3.993630 2.929591 3.510237 3.325120 4.026136 4.403589 2.506854 2.756459 2.733899 3.475336 0.000000 5.575264 6.039943 4.745750 3.830841 4.668278 5.481303 6.902290 6.860986 7.566140 7.507308 6.320887 7.051766 6.936734 5.519329 7.435252 7.571496 7.827041 8.177534 5.123070 5.242119 4.572939 5.130039 4.447881 2.698756 6.835044 3.554072 2.158799 3.975922 3.849245 5.066426 3.881822 4.406000 4.191911 4.745047 5.375258 2.670211 2.977100 2.435002 3.699713 1.099537 0.000000 6.672946 6.817203 6.097559 5.110997 6.185651 6.863281 8.101659 8.203685 8.629733 8.741193 7.114911 8.003584 7.506459 6.357268 8.093687 8.196256 8.279886 8.970543 6.074589 5.733484 4.983698 5.552407 4.155875 3.354045 6.934643 2.862627 2.170591 3.056448 2.562332 4.069561 3.375347 3.319338 2.800941 3.915009 4.184974 2.824238 2.628057 3.193971 3.822705 1.100348 1.779972 0.000000 5.952692 6.410097 5.520090 4.737536 5.377648 6.452652 7.239204 7.193051 7.686060 8.032131 7.037686 7.859881 7.588979 6.436543 7.600239 7.501170 7.961034 8.467281 5.097003 5.397595 4.181539 4.111712 3.826981 2.631157 6.164978 2.891283 2.182596 2.643642 2.507491 3.723277 2.330949 4.021930 3.916589 4.704843 4.737014 3.469836 3.803695 3.698149 4.332481 1.097054 1.778354 1.787267 0.000000 C12H24Cl2MoO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3958898 0.2471234 0.2140921 3 -1760.27421389 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.68D-14 1.00D-09 XBig12= 7.09D+02 5.62D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.68D-14 1.00D-09 XBig12= 3.69D+02 1.88D+00. 129 vectors produced by pass 2 Test12= 5.68D-14 1.00D-09 XBig12= 6.46D+00 1.89D-01. 129 vectors produced by pass 3 Test12= 5.68D-14 1.00D-09 XBig12= 4.98D-02 2.06D-02. 129 vectors produced by pass 4 Test12= 5.68D-14 1.00D-09 XBig12= 1.38D-04 1.23D-03. 109 vectors produced by pass 5 Test12= 5.68D-14 1.00D-09 XBig12= 1.51D-07 2.90D-05. 24 vectors produced by pass 6 Test12= 5.68D-14 1.00D-09 XBig12= 1.37D-10 6.56D-07. 3 vectors produced by pass 7 Test12= 5.68D-14 1.00D-09 XBig12= 1.26D-13 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.92D-14 Solved reduced A of dimension 781 with 132 vectors. Isotropic polarizability for W= 0.000000 262.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT38520.900S 2023-05-21T09:34:01.000 -7.6100 0.0010 0.0010 0.0012 5.5747 8.8054 39.8651 46.5660 61.6411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8398 46.5177 61.6363 86.3405 103.8871 124.0685 139.9189 150.1414 176.2170 190.0207 210.7705 229.6380 233.8336 242.1935 244.6039 252.7378 258.6970 274.2335 289.0765 294.6172 298.5639 305.5638 307.8966 310.8560 315.9357 323.2768 336.0545 353.0262 358.6333 362.9513 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-0.000000331 0.000001998 -0.000002480 -0.000002408 0.000003882 -0.000000182 -0.000004118 0.000009759 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 123 C1[X(C12H24Cl2MoO4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=4-s-di.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 4-s-di NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "4-s-di.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2262.2718978506 43 43 43 1.00e+00 60 F 0.000000 1.593874 0.000000 1.529999 2.604796 0.000000 2.187061 2.798623 1.097358 0.000000 2.151446 3.537955 1.099369 1.776205 0.000000 2.181458 2.955724 1.099136 1.789819 1.781337 0.000000 1.525272 2.613661 2.503691 3.472280 2.742839 2.738744 0.000000 2.157251 3.556944 2.660277 3.695275 2.440604 2.941247 1.099461 0.000000 2.182276 2.897479 3.466295 4.330790 3.697339 3.791019 1.097210 1.778115 0.000000 2.172736 2.862392 2.827184 3.818241 3.220884 2.617498 1.100446 1.780093 1.788094 0.000000 2.616740 1.524877 2.917121 2.950159 4.005084 2.771664 3.493425 4.391223 4.006545 3.290293 0.000000 2.866454 2.168179 3.082567 3.411064 4.092472 2.591872 3.289188 4.160235 3.875108 2.752080 1.100352 0.000000 3.560937 2.159610 3.985719 3.896765 5.075817 3.855918 4.393885 5.366329 4.730196 4.162924 1.099593 1.779024 0.000000 2.897959 2.185547 2.649417 2.355766 3.730145 2.491617 4.001328 4.720562 4.687306 3.870650 1.097304 1.785336 1.780298 0.000000 2.601672 1.529074 3.927211 4.289327 4.736218 4.183340 2.909618 3.978841 2.647249 3.070338 2.504634 2.819139 2.668149 3.470063 0.000000 2.788591 2.187510 4.282457 4.691929 4.904597 4.729396 2.930452 3.878729 2.335013 3.386342 3.473573 3.807865 3.705702 4.335834 1.097712 0.000000 3.537770 2.155409 4.742963 4.920439 5.635126 4.967882 3.999217 5.070046 3.725925 4.084116 2.753523 3.222082 2.459590 3.714132 1.099405 1.776628 0.000000 2.953230 2.175104 4.179533 4.732115 4.957296 4.190875 2.767485 3.852324 2.503066 2.577363 2.729042 2.596955 2.938619 3.780633 1.099101 1.790773 1.780499 0.000000 1.414946 2.352630 2.385117 2.685574 2.597235 3.347357 2.389946 2.706996 2.611209 3.346432 3.673970 4.157051 4.455335 3.863464 3.129473 2.869211 3.959117 3.773601 0.000000 2.361476 1.424379 3.140703 2.881587 3.971796 3.781115 3.682205 4.463210 3.868992 4.164903 2.392979 3.349471 2.706034 2.623049 2.390800 2.698623 2.600331 3.350382 2.342067 0.000000 2.920182 2.918305 3.632746 3.344379 4.012304 4.608365 4.151828 4.596100 4.211794 4.991420 4.131112 4.977073 4.574348 4.184480 3.651990 3.387931 4.022270 4.629490 1.893123 1.872945 0.000000 4.323583 4.915540 4.952060 4.863563 4.807444 6.032423 5.092587 5.110122 4.976903 6.148680 6.262266 6.944309 6.826195 6.313152 5.401887 4.760559 5.935007 6.249333 2.912546 4.168428 2.353670 0.000000 4.590715 4.175181 5.054735 4.433040 5.520052 5.952008 5.935761 6.434244 6.003860 6.670741 5.032336 6.057157 5.167903 4.908691 4.875873 4.745536 4.856356 5.942668 3.749567 2.777226 1.883358 3.332038 0.000000 3.471836 3.783202 3.342702 2.629566 3.549512 4.330255 4.875519 5.079353 5.302026 5.624587 4.532872 5.371476 5.120446 4.115598 4.986819 4.977079 5.392634 5.844134 2.732623 2.824875 1.880642 3.050372 2.340324 0.000000 4.270852 3.803193 5.486207 5.436331 5.935473 6.315568 5.009245 5.645285 4.538314 5.798358 5.142493 5.914349 5.231777 5.608645 3.540518 2.852855 3.571789 4.546226 3.381179 3.014299 2.367104 3.230277 2.934481 4.198098 0.000000 5.414357 5.141953 5.510064 4.684898 5.883105 6.391436 6.849831 7.232659 7.077184 7.560554 5.765808 6.799668 5.941214 5.383111 6.071133 6.040691 6.071390 7.097172 4.628367 3.778078 2.931748 3.994676 1.418945 2.370999 4.328551 0.000000 4.688080 4.703441 4.392740 3.456946 4.687153 5.238756 6.161802 6.421109 6.614556 6.811816 5.160245 6.096236 5.563798 4.566411 5.931902 6.036407 6.134348 6.833098 4.098792 3.574134 2.923192 4.092454 2.358380 1.423334 4.977357 1.588247 0.000000 6.371960 6.317732 6.508591 5.766322 6.676390 7.485179 7.698962 7.944865 7.839096 8.534354 7.121231 8.118831 7.356380 6.780162 7.141169 6.914975 7.206727 8.182056 5.339353 4.983682 3.675152 3.797867 2.363990 3.181535 4.789093 1.530593 2.603819 0.000000 7.194274 7.182295 7.147007 6.320366 7.265187 8.090053 8.556418 8.747237 8.777340 9.366688 7.861179 8.857745 8.102636 7.400606 8.106060 7.939362 8.167443 9.130549 6.221127 5.862927 4.648083 4.701704 3.333504 3.820369 5.884269 2.182488 2.954527 1.099276 0.000000 6.916151 6.714232 7.246950 6.563463 7.472905 8.223640 8.188682 8.508255 8.196547 9.036662 7.586024 8.609111 7.706026 7.364028 7.338361 7.034151 7.292707 8.415869 5.838455 5.340427 4.055417 4.101081 2.574796 4.009971 4.601757 2.152675 3.536292 1.099423 1.781010 0.000000 6.020579 6.215084 6.179549 5.557622 6.191881 7.220145 7.239530 7.364901 7.359045 8.153297 7.167975 8.091237 7.538426 6.871477 7.026099 6.688501 7.243795 8.027508 4.855479 4.993678 3.400623 2.939594 2.651510 2.936370 4.620645 2.186320 2.799844 1.098524 1.792037 1.777540 0.000000 6.432979 5.853888 6.495170 5.587238 7.019250 7.236431 7.907720 8.408670 8.141570 8.494098 6.199282 7.282808 6.136641 5.773797 6.722550 6.840219 6.495195 7.745385 5.847805 4.481877 4.138589 5.450639 2.402288 3.676228 5.173262 1.525334 2.611782 2.505301 2.747193 2.739179 3.473347 0.000000 7.154730 6.678057 7.014442 6.025872 7.473397 7.723202 8.658189 9.087691 8.981210 9.226771 6.902368 7.960360 6.881340 6.337618 7.663352 7.823253 7.473638 8.654802 6.602505 5.357176 4.989497 6.140512 3.358669 4.171160 6.216956 2.173913 2.869034 2.828917 2.626007 3.213089 3.824054 1.100313 0.000000 6.125840 5.339389 6.194047 5.289295 6.863611 6.812162 7.603494 8.206373 7.867515 8.069515 5.481769 6.569651 5.296578 5.062973 6.200796 6.471744 5.876946 7.178063 5.762441 4.044146 4.179468 5.887505 2.639498 3.845662 5.171942 2.184891 2.896533 3.469257 3.799054 3.696435 4.332457 1.097299 1.787783 0.000000 7.091324 6.427504 7.330713 6.491667 7.857684 8.101880 8.509023 9.049758 8.617723 9.131714 6.878050 7.974830 6.716397 6.581057 7.096565 7.117685 6.768818 8.157729 6.408965 5.020238 4.579829 5.706868 2.704654 4.458977 5.132279 2.155436 3.552555 2.660219 2.952540 2.433888 3.692302 1.099402 1.779352 1.777121 0.000000 4.705366 4.449892 4.203907 3.139515 4.744732 4.785382 6.218937 6.602166 6.799035 6.642000 4.442560 5.373245 4.749906 3.655109 5.793115 6.170935 5.892851 6.595772 4.565815 3.495326 3.656000 5.336791 3.169988 2.373774 5.637513 2.597609 1.530483 3.921436 4.167950 4.730984 4.291141 2.895502 3.051307 2.638865 3.966108 0.000000 5.786652 5.437106 5.236177 4.153732 5.763981 5.735135 7.297996 7.686991 7.879737 7.678944 5.284073 6.215023 5.454974 4.449054 6.736848 7.149618 6.726634 7.543406 5.654683 4.453159 4.623850 6.215356 3.796024 3.341511 6.462809 2.933596 2.180974 4.155841 4.159804 4.927556 4.720721 2.733075 2.536655 2.478248 3.817418 1.099104 0.000000 4.453840 4.441895 3.623392 2.526809 4.097358 4.091192 5.898814 6.177904 6.625812 6.242529 4.283282 5.059052 4.777498 3.352100 5.910090 6.353172 6.156958 6.578792 4.518056 3.790593 4.057434 5.644471 4.013001 2.599015 6.215360 3.537093 2.156944 4.737510 4.942933 5.633759 4.926668 3.983569 4.054790 3.718250 5.057384 1.099588 1.776042 0.000000 4.310661 3.718915 4.062251 3.102260 4.808663 4.567647 5.816774 6.367361 6.321170 6.164952 3.631008 4.640887 3.780568 2.963948 4.969701 5.438641 4.946542 5.784142 4.312388 2.747072 3.374594 5.408998 2.931477 2.661967 5.089454 2.799854 2.187676 4.293510 4.732517 4.918993 4.705612 2.930386 3.379835 2.335432 3.881447 1.098694 1.787392 1.783718 0.000000 5.706545 6.004276 5.146908 4.223986 5.167996 5.980501 7.094396 7.148714 7.626412 7.775382 6.423334 7.268580 6.926146 5.718939 7.292315 7.348639 7.587062 8.141390 5.065967 4.995528 4.134279 4.647251 3.662291 2.396605 6.232924 2.610502 1.525027 2.904667 2.764824 3.993630 2.929591 3.510237 3.325120 4.026136 4.403589 2.506854 2.756459 2.733899 3.475336 0.000000 5.575264 6.039943 4.745750 3.830841 4.668278 5.481303 6.902290 6.860986 7.566140 7.507308 6.320887 7.051766 6.936734 5.519329 7.435252 7.571496 7.827041 8.177534 5.123070 5.242119 4.572939 5.130039 4.447881 2.698756 6.835044 3.554072 2.158799 3.975922 3.849245 5.066426 3.881822 4.406000 4.191911 4.745047 5.375258 2.670211 2.977100 2.435002 3.699713 1.099537 0.000000 6.672946 6.817203 6.097559 5.110997 6.185651 6.863281 8.101659 8.203685 8.629733 8.741193 7.114911 8.003584 7.506459 6.357268 8.093687 8.196256 8.279886 8.970543 6.074589 5.733484 4.983698 5.552407 4.155875 3.354045 6.934643 2.862627 2.170591 3.056448 2.562332 4.069561 3.375347 3.319338 2.800941 3.915009 4.184974 2.824238 2.628057 3.193971 3.822705 1.100348 1.779972 0.000000 5.952692 6.410097 5.520090 4.737536 5.377648 6.452652 7.239204 7.193051 7.686060 8.032131 7.037686 7.859881 7.588979 6.436543 7.600239 7.501170 7.961034 8.467281 5.097003 5.397595 4.181539 4.111712 3.826981 2.631157 6.164978 2.891283 2.182596 2.643642 2.507491 3.723277 2.330949 4.021930 3.916589 4.704843 4.737014 3.469836 3.803695 3.698149 4.332481 1.097054 1.778354 1.787267 0.000000 C12H24Cl2MoO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C204-2 UVIQOSKI 2023-05-21T00:00:00.000 0 4-s-di NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1760.2742139 S2=0. S2-1=0. S2A=0. RMSD=8.616e-10 Dipole=-0.9602785,-1.875296,-2.1900083 Quadrupole=13.606727,-7.3355143,-6.2712128,-3.3047153,-6.3801704,1.0634235 PG=C01 [X(C12H24Cl2Mo1O4)] 0 -1.9765310998 -0.5849653631 0.7859819117 0 -2.0234267654 0.4525122863 -0.4230987288 0 -1.9244222804 -2.0417229268 0.3211814188 0 -1.1338433457 -2.2009632692 -0.4230111007 0 -1.706123156 -2.6810556525 1.1884827559 0 -2.8881584977 -2.3558024545 -0.1038662463 0 -3.0997819556 -0.39946696 1.8010444516 0 -3.0173719101 -1.167429311 2.5835128409 0 -3.0498926688 0.5848463285 2.283234413 0 -4.0819769683 -0.5101524866 1.3172845847 0 -2.7512560916 -0.0655346976 -1.6588745936 0 -3.7952745449 -0.3107365285 -1.4125472892 0 -2.7604918896 0.711955878 -2.4363891573 0 -2.2688174933 -0.9600038419 -2.0727033501 0 -2.5828158485 1.8154026626 -0.0136107858 0 -2.0953809911 2.1990732995 0.8920243908 0 -2.4043196785 2.5356097671 -0.8248641694 0 -3.6667528236 1.7538035025 0.1575901767 0 -0.7448976912 -0.2785692492 1.4114995464 0 -0.6470237047 0.6204416514 -0.7489356371 0 0.7517197571 0.409866983 0.478703762 0 1.90639682 0.19845884 2.518749871 0 2.1252729649 0.7857700814 -0.7538078802 0 1.3111394058 -1.2994309768 -0.0709918768 0 0.7065075264 2.7352489905 0.9188593438 0 3.0023522133 -0.1847959924 -1.3034788138 0 2.1725584187 -1.5333637731 -1.1796455864 0 4.2634248521 -0.1712362706 -0.4361678713 0 5.0271330871 -0.8526760803 -0.8371621683 0 4.6792283812 0.8465192591 -0.4325694844 0 4.0397271052 -0.449107363 0.6028234354 0 3.3475136148 0.2023350202 -2.7379250435 0 3.9529325151 -0.5810651294 -3.2179669335 0 2.4473470601 0.3750709743 -3.3411898434 0 3.9362770456 1.1307827777 -2.7327933037 0 1.2760872519 -1.7911936798 -2.3930047017 0 1.8756815434 -2.035593851 -3.2811399085 0 0.6235984576 -2.6507333265 -2.1819504805 0 0.6438831553 -0.9217981729 -2.6201550494 0 3.0273290837 -2.7612927345 -0.8842381876 0 2.3868467471 -3.6536711779 -0.8349879391 0 3.767204835 -2.917027217 -1.6836734656 0 3.5545715133 -2.6666258758 0.0731444534 Gaussian 16 21-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 123 C1[X(C12H24Cl2MoO4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,36,40,26,27,23,24;22;25;21/E:2*(1,2,3,4)(5,6)(7,8);;;/CRV:2*7-1,8-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClCCCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24s26;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=4-s-di.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 4-s-di wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "4-s-di.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2262.2718978506 43 43 43 1.00e+00 60 F 0.000000 1.593874 0.000000 1.529999 2.604796 0.000000 2.187061 2.798623 1.097358 0.000000 2.151446 3.537955 1.099369 1.776205 0.000000 2.181458 2.955724 1.099136 1.789819 1.781337 0.000000 1.525272 2.613661 2.503691 3.472280 2.742839 2.738744 0.000000 2.157251 3.556944 2.660277 3.695275 2.440604 2.941247 1.099461 0.000000 2.182276 2.897479 3.466295 4.330790 3.697339 3.791019 1.097210 1.778115 0.000000 2.172736 2.862392 2.827184 3.818241 3.220884 2.617498 1.100446 1.780093 1.788094 0.000000 2.616740 1.524877 2.917121 2.950159 4.005084 2.771664 3.493425 4.391223 4.006545 3.290293 0.000000 2.866454 2.168179 3.082567 3.411064 4.092472 2.591872 3.289188 4.160235 3.875108 2.752080 1.100352 0.000000 3.560937 2.159610 3.985719 3.896765 5.075817 3.855918 4.393885 5.366329 4.730196 4.162924 1.099593 1.779024 0.000000 2.897959 2.185547 2.649417 2.355766 3.730145 2.491617 4.001328 4.720562 4.687306 3.870650 1.097304 1.785336 1.780298 0.000000 2.601672 1.529074 3.927211 4.289327 4.736218 4.183340 2.909618 3.978841 2.647249 3.070338 2.504634 2.819139 2.668149 3.470063 0.000000 2.788591 2.187510 4.282457 4.691929 4.904597 4.729396 2.930452 3.878729 2.335013 3.386342 3.473573 3.807865 3.705702 4.335834 1.097712 0.000000 3.537770 2.155409 4.742963 4.920439 5.635126 4.967882 3.999217 5.070046 3.725925 4.084116 2.753523 3.222082 2.459590 3.714132 1.099405 1.776628 0.000000 2.953230 2.175104 4.179533 4.732115 4.957296 4.190875 2.767485 3.852324 2.503066 2.577363 2.729042 2.596955 2.938619 3.780633 1.099101 1.790773 1.780499 0.000000 1.414946 2.352630 2.385117 2.685574 2.597235 3.347357 2.389946 2.706996 2.611209 3.346432 3.673970 4.157051 4.455335 3.863464 3.129473 2.869211 3.959117 3.773601 0.000000 2.361476 1.424379 3.140703 2.881587 3.971796 3.781115 3.682205 4.463210 3.868992 4.164903 2.392979 3.349471 2.706034 2.623049 2.390800 2.698623 2.600331 3.350382 2.342067 0.000000 2.920182 2.918305 3.632746 3.344379 4.012304 4.608365 4.151828 4.596100 4.211794 4.991420 4.131112 4.977073 4.574348 4.184480 3.651990 3.387931 4.022270 4.629490 1.893123 1.872945 0.000000 4.323583 4.915540 4.952060 4.863563 4.807444 6.032423 5.092587 5.110122 4.976903 6.148680 6.262266 6.944309 6.826195 6.313152 5.401887 4.760559 5.935007 6.249333 2.912546 4.168428 2.353670 0.000000 4.590715 4.175181 5.054735 4.433040 5.520052 5.952008 5.935761 6.434244 6.003860 6.670741 5.032336 6.057157 5.167903 4.908691 4.875873 4.745536 4.856356 5.942668 3.749567 2.777226 1.883358 3.332038 0.000000 3.471836 3.783202 3.342702 2.629566 3.549512 4.330255 4.875519 5.079353 5.302026 5.624587 4.532872 5.371476 5.120446 4.115598 4.986819 4.977079 5.392634 5.844134 2.732623 2.824875 1.880642 3.050372 2.340324 0.000000 4.270852 3.803193 5.486207 5.436331 5.935473 6.315568 5.009245 5.645285 4.538314 5.798358 5.142493 5.914349 5.231777 5.608645 3.540518 2.852855 3.571789 4.546226 3.381179 3.014299 2.367104 3.230277 2.934481 4.198098 0.000000 5.414357 5.141953 5.510064 4.684898 5.883105 6.391436 6.849831 7.232659 7.077184 7.560554 5.765808 6.799668 5.941214 5.383111 6.071133 6.040691 6.071390 7.097172 4.628367 3.778078 2.931748 3.994676 1.418945 2.370999 4.328551 0.000000 4.688080 4.703441 4.392740 3.456946 4.687153 5.238756 6.161802 6.421109 6.614556 6.811816 5.160245 6.096236 5.563798 4.566411 5.931902 6.036407 6.134348 6.833098 4.098792 3.574134 2.923192 4.092454 2.358380 1.423334 4.977357 1.588247 0.000000 6.371960 6.317732 6.508591 5.766322 6.676390 7.485179 7.698962 7.944865 7.839096 8.534354 7.121231 8.118831 7.356380 6.780162 7.141169 6.914975 7.206727 8.182056 5.339353 4.983682 3.675152 3.797867 2.363990 3.181535 4.789093 1.530593 2.603819 0.000000 7.194274 7.182295 7.147007 6.320366 7.265187 8.090053 8.556418 8.747237 8.777340 9.366688 7.861179 8.857745 8.102636 7.400606 8.106060 7.939362 8.167443 9.130549 6.221127 5.862927 4.648083 4.701704 3.333504 3.820369 5.884269 2.182488 2.954527 1.099276 0.000000 6.916151 6.714232 7.246950 6.563463 7.472905 8.223640 8.188682 8.508255 8.196547 9.036662 7.586024 8.609111 7.706026 7.364028 7.338361 7.034151 7.292707 8.415869 5.838455 5.340427 4.055417 4.101081 2.574796 4.009971 4.601757 2.152675 3.536292 1.099423 1.781010 0.000000 6.020579 6.215084 6.179549 5.557622 6.191881 7.220145 7.239530 7.364901 7.359045 8.153297 7.167975 8.091237 7.538426 6.871477 7.026099 6.688501 7.243795 8.027508 4.855479 4.993678 3.400623 2.939594 2.651510 2.936370 4.620645 2.186320 2.799844 1.098524 1.792037 1.777540 0.000000 6.432979 5.853888 6.495170 5.587238 7.019250 7.236431 7.907720 8.408670 8.141570 8.494098 6.199282 7.282808 6.136641 5.773797 6.722550 6.840219 6.495195 7.745385 5.847805 4.481877 4.138589 5.450639 2.402288 3.676228 5.173262 1.525334 2.611782 2.505301 2.747193 2.739179 3.473347 0.000000 7.154730 6.678057 7.014442 6.025872 7.473397 7.723202 8.658189 9.087691 8.981210 9.226771 6.902368 7.960360 6.881340 6.337618 7.663352 7.823253 7.473638 8.654802 6.602505 5.357176 4.989497 6.140512 3.358669 4.171160 6.216956 2.173913 2.869034 2.828917 2.626007 3.213089 3.824054 1.100313 0.000000 6.125840 5.339389 6.194047 5.289295 6.863611 6.812162 7.603494 8.206373 7.867515 8.069515 5.481769 6.569651 5.296578 5.062973 6.200796 6.471744 5.876946 7.178063 5.762441 4.044146 4.179468 5.887505 2.639498 3.845662 5.171942 2.184891 2.896533 3.469257 3.799054 3.696435 4.332457 1.097299 1.787783 0.000000 7.091324 6.427504 7.330713 6.491667 7.857684 8.101880 8.509023 9.049758 8.617723 9.131714 6.878050 7.974830 6.716397 6.581057 7.096565 7.117685 6.768818 8.157729 6.408965 5.020238 4.579829 5.706868 2.704654 4.458977 5.132279 2.155436 3.552555 2.660219 2.952540 2.433888 3.692302 1.099402 1.779352 1.777121 0.000000 4.705366 4.449892 4.203907 3.139515 4.744732 4.785382 6.218937 6.602166 6.799035 6.642000 4.442560 5.373245 4.749906 3.655109 5.793115 6.170935 5.892851 6.595772 4.565815 3.495326 3.656000 5.336791 3.169988 2.373774 5.637513 2.597609 1.530483 3.921436 4.167950 4.730984 4.291141 2.895502 3.051307 2.638865 3.966108 0.000000 5.786652 5.437106 5.236177 4.153732 5.763981 5.735135 7.297996 7.686991 7.879737 7.678944 5.284073 6.215023 5.454974 4.449054 6.736848 7.149618 6.726634 7.543406 5.654683 4.453159 4.623850 6.215356 3.796024 3.341511 6.462809 2.933596 2.180974 4.155841 4.159804 4.927556 4.720721 2.733075 2.536655 2.478248 3.817418 1.099104 0.000000 4.453840 4.441895 3.623392 2.526809 4.097358 4.091192 5.898814 6.177904 6.625812 6.242529 4.283282 5.059052 4.777498 3.352100 5.910090 6.353172 6.156958 6.578792 4.518056 3.790593 4.057434 5.644471 4.013001 2.599015 6.215360 3.537093 2.156944 4.737510 4.942933 5.633759 4.926668 3.983569 4.054790 3.718250 5.057384 1.099588 1.776042 0.000000 4.310661 3.718915 4.062251 3.102260 4.808663 4.567647 5.816774 6.367361 6.321170 6.164952 3.631008 4.640887 3.780568 2.963948 4.969701 5.438641 4.946542 5.784142 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C204-2 UVIQOSKI 2023-05-21T00:00:00.000 0 4-s-di wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1760.2742139 S2=0. S2-1=0. S2A=0. RMSD=2.831e-09 Dipole=-0.960281,-1.8752966,-2.1900078 Quadrupole=13.6067327,-7.3355202,-6.2712125,-3.3047146,-6.3801774,1.0634236 PG=C01 [X(C12H24Cl2Mo1O4)] 0 -1.9765310998 -0.5849653631 0.7859819117 0 -2.0234267654 0.4525122863 -0.4230987288 0 -1.9244222804 -2.0417229268 0.3211814188 0 -1.1338433457 -2.2009632692 -0.4230111007 0 -1.706123156 -2.6810556525 1.1884827559 0 -2.8881584977 -2.3558024545 -0.1038662463 0 -3.0997819556 -0.39946696 1.8010444516 0 -3.0173719101 -1.167429311 2.5835128409 0 -3.0498926688 0.5848463285 2.283234413 0 -4.0819769683 -0.5101524866 1.3172845847 0 -2.7512560916 -0.0655346976 -1.6588745936 0 -3.7952745449 -0.3107365285 -1.4125472892 0 -2.7604918896 0.711955878 -2.4363891573 0 -2.2688174933 -0.9600038419 -2.0727033501 0 -2.5828158485 1.8154026626 -0.0136107858 0 -2.0953809911 2.1990732995 0.8920243908 0 -2.4043196785 2.5356097671 -0.8248641694 0 -3.6667528236 1.7538035025 0.1575901767 0 -0.7448976912 -0.2785692492 1.4114995464 0 -0.6470237047 0.6204416514 -0.7489356371 0 0.7517197571 0.409866983 0.478703762 0 1.90639682 0.19845884 2.518749871 0 2.1252729649 0.7857700814 -0.7538078802 0 1.3111394058 -1.2994309768 -0.0709918768 0 0.7065075264 2.7352489905 0.9188593438 0 3.0023522133 -0.1847959924 -1.3034788138 0 2.1725584187 -1.5333637731 -1.1796455864 0 4.2634248521 -0.1712362706 -0.4361678713 0 5.0271330871 -0.8526760803 -0.8371621683 0 4.6792283812 0.8465192591 -0.4325694844 0 4.0397271052 -0.449107363 0.6028234354 0 3.3475136148 0.2023350202 -2.7379250435 0 3.9529325151 -0.5810651294 -3.2179669335 0 2.4473470601 0.3750709743 -3.3411898434 0 3.9362770456 1.1307827777 -2.7327933037 0 1.2760872519 -1.7911936798 -2.3930047017 0 1.8756815434 -2.035593851 -3.2811399085 0 0.6235984576 -2.6507333265 -2.1819504805 0 0.6438831553 -0.9217981729 -2.6201550494 0 3.0273290837 -2.7612927345 -0.8842381876 0 2.3868467471 -3.6536711779 -0.8349879391 0 3.767204835 -2.917027217 -1.6836734656 0 3.5545715133 -2.6666258758 0.0731444534