Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Cl Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.4639,1.2121,-2.3376;-5.3026,-.3011,-.5693;1.3127,-1.4758,-.775;1.3599,-.959,2.5951;1.4731,-.1793,.8549;.3296,.9208,.4461;2.776,.7136,.6704;1.996,-3.0082,-.0518;3.5017,-3.0022,.1476;4.2974,-2.8026,-1.1314;-.9762,.5964,.2336;3.1005,1.4215,-.537;-1.4935,.7175,-1.0513;-1.8051,.1951,1.2688;2.7902,2.8944,-.4074;-2.8274,.4477,-1.3041;-3.139,-.0847,1.0259;-3.6408,.0424,-.2591;1.6978,-3.7818,-.7626;1.4693,-3.1945,.8841;3.7675,-2.2439,.8873;3.7666,-3.9627,.5989;4.0584,-3.5669,-1.8726;4.0926,-1.8314,-1.5823;5.3675,-2.857,-.9348;4.1679,1.261,-.6888;2.5812,.9855,-1.3942;-1.4015,.1061,2.2677;3.1462,3.4161,-1.2962;1.721,3.0748,-.3201;3.2896,3.3287,.4576;-3.2208,.5472,-2.3053;-3.7831,-.3984,1.8347; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2155.4603475838 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.456e-06 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.411 sec 17 17 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.4639,1.2121,-2.3376;-5.3026,-.3011,-.5693;1.3127,-1.4758,-.775;1.3599,-.959,2.5951;1.4731,-.1793,.8549;.3296,.9208,.4461;2.776,.7136,.6704;1.996,-3.0082,-.0518;3.5017,-3.0022,.1476;4.2974,-2.8026,-1.1314;-.9762,.5964,.2336;3.1005,1.4215,-.537;-1.4935,.7175,-1.0513;-1.8051,.1951,1.2688;2.7902,2.8944,-.4074;-2.8274,.4477,-1.3041;-3.139,-.0847,1.0259;-3.6408,.0424,-.2591;1.6978,-3.7818,-.7626;1.4693,-3.1945,.8841;3.7675,-2.2439,.8873;3.7666,-3.9627,.5989;4.0584,-3.5669,-1.8726;4.0926,-1.8314,-1.5823;5.3675,-2.857,-.9348;4.1679,1.261,-.6888;2.5812,.9855,-1.3942;-1.4015,.1061,2.2677;3.1462,3.4161,-1.2962;1.721,3.0748,-.3201;3.2896,3.3287,.4576;-3.2208,.5472,-2.3053;-3.7831,-.3984,1.8347; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.4639,1.2121,-2.3376;-5.3026,-.3011,-.5693;1.3127,-1.4758,-.775;1.3599,-.959,2.5951;1.4731,-.1793,.8549;.3296,.9208,.4461;2.776,.7136,.6704;1.996,-3.0082,-.0518;3.5017,-3.0022,.1476;4.2974,-2.8026,-1.1314;-.9762,.5964,.2336;3.1005,1.4215,-.537;-1.4935,.7175,-1.0513;-1.8051,.1951,1.2688;2.7902,2.8944,-.4074;-2.8274,.4477,-1.3041;-3.139,-.0847,1.0259;-3.6408,.0424,-.2591;1.6978,-3.7818,-.7626;1.4693,-3.1945,.8841;3.7675,-2.2439,.8873;3.7666,-3.9627,.5989;4.0584,-3.5669,-1.8726;4.0926,-1.8314,-1.5823;5.3675,-2.857,-.9348;4.1679,1.261,-.6888;2.5812,.9855,-1.3942;-1.4015,.1061,2.2677;3.1462,3.4161,-1.2962;1.721,3.0748,-.3201;3.2896,3.3287,.4576;-3.2208,.5472,-2.3053;-3.7831,-.3984,1.8347; -2636.99249226 2155.46034758 -4792.45283985 -7922.36692824 3129.91408840 -5268.04693238 2631.05444012 2.00225691 88.999996910966 88.999996910966 177.999993821933 -154.161907626456 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 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23.3901 23.4343 23.7240 23.7822 24.0037 24.1863 24.3506 24.6657 24.7277 25.2370 25.4993 25.6686 25.8173 25.9751 26.1079 26.2938 26.5277 26.6311 26.8859 27.2482 27.3949 27.7425 27.8239 27.9792 28.0693 28.2110 28.4560 28.5314 28.6269 28.7162 28.9017 28.9339 29.2386 29.6173 29.7652 29.9947 30.1528 30.2986 30.7736 30.9281 31.0979 31.3318 31.5067 31.6262 32.0440 32.1122 32.1593 32.5802 32.7125 33.0272 33.1495 33.2931 33.5499 33.8826 34.0308 34.1549 34.3395 34.5565 34.8558 34.9627 35.1011 35.3945 35.5280 35.7062 35.9666 36.0598 36.3644 36.4581 36.9530 37.2441 37.4681 37.6088 37.7498 38.1893 38.2759 38.3666 38.4873 38.6745 38.9651 39.0673 39.3542 39.4112 39.5494 39.9945 40.2875 40.4807 40.5905 40.8847 40.9685 41.1229 41.3926 41.4519 41.5403 41.8316 41.8950 42.0137 42.3133 42.5079 42.7367 42.7681 42.8832 43.1223 43.3376 43.5593 43.6938 43.9876 44.0336 44.2670 44.4788 44.7234 44.8175 44.9349 45.0570 45.1585 45.3733 45.4944 45.6434 45.7651 45.8946 46.1208 46.3168 46.3393 46.4019 46.7206 46.9258 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78.8154 78.9404 79.2556 79.3347 79.4193 79.6266 79.9686 80.3635 80.6187 80.7501 81.0039 81.0416 81.2748 81.4266 81.5316 81.6625 81.9991 82.4046 82.6331 82.7424 83.0512 83.2036 83.3450 83.3856 83.7297 84.2151 84.3459 84.4757 84.6548 84.7928 85.0850 85.4164 85.4384 85.8560 86.0977 86.1802 86.4595 86.5791 86.6170 86.7257 86.9743 87.0682 87.2759 87.7449 87.9733 88.2388 88.3958 88.4087 88.7310 88.8209 89.1583 89.2939 89.4292 89.5855 89.9217 89.9819 90.0556 90.1634 90.3846 90.9428 90.9586 91.4973 91.9580 92.2200 92.6479 92.9757 93.1057 93.1356 93.4939 93.8162 94.1526 94.3258 94.5171 94.7307 95.1151 95.4322 95.6475 96.0100 96.2259 96.5093 96.9579 97.2786 97.4340 97.6800 97.8221 97.9837 98.2717 98.4206 98.5985 98.7156 98.9276 99.1207 99.4874 99.7139 100.1354 100.5856 100.7118 100.8412 101.2465 101.3820 101.7169 101.9307 102.1168 102.3889 102.6973 102.9454 103.0241 103.2871 103.8380 103.9649 104.7237 104.8895 104.9498 105.0379 105.2492 105.4383 105.9762 106.1202 106.6736 106.9320 107.2080 107.2815 107.4523 107.6321 107.6916 107.8919 108.4250 109.0785 109.4178 109.5799 109.9030 110.0658 110.3391 110.5763 110.8003 110.9516 111.0857 111.5380 111.9522 112.1038 112.4638 112.5874 112.8089 112.8523 113.1276 113.2998 113.4263 114.1010 114.2365 114.4295 114.4695 114.7572 114.7825 114.8585 115.5812 116.0653 116.3040 116.5763 116.6409 117.1622 117.2432 117.7705 118.0610 118.2241 118.3674 118.7775 119.0946 119.4002 119.5018 119.8073 119.9235 120.1473 120.3675 120.7755 120.9116 120.9935 121.1568 121.6230 122.1198 122.4109 122.7525 123.2314 123.6340 125.4186 125.4464 125.8322 125.9696 126.7205 126.9147 127.0869 128.1941 128.2633 128.3811 128.9850 129.1577 129.5559 129.8585 130.3411 131.2068 131.6316 132.2218 132.3662 132.8299 132.9727 133.2520 133.3516 133.4335 134.3010 134.5897 134.7323 135.1325 135.1429 135.9053 136.1043 136.8451 137.5832 137.7367 138.0913 138.3159 140.9835 141.2307 141.6418 141.8548 142.4216 142.8084 143.0597 143.3361 143.5540 144.2534 144.4636 144.6753 145.5108 146.5130 146.9675 147.2421 147.3390 147.5866 147.7585 147.9399 148.2187 148.4526 148.6737 149.2260 150.0762 150.2925 150.5952 150.8612 151.0762 151.3979 151.6908 151.9955 152.0819 153.0323 153.3048 153.7979 154.0797 154.3476 154.5525 154.8700 155.4067 156.4329 156.5992 157.0245 157.3530 157.8869 157.9425 158.2248 158.8551 160.0941 160.9675 162.7746 163.2965 166.0398 166.5072 167.3056 168.9848 170.2210 171.3898 175.3901 178.7667 180.9622 181.8252 183.7474 185.4761 186.1900 186.7854 187.3986 188.0737 188.7953 189.6426 189.8298 190.2662 191.2763 191.6284 191.8462 193.1652 195.1743 196.1899 197.9304 198.8948 202.1254 210.9422 219.2927 221.4977 222.4789 222.7767 223.3511 223.6535 223.7408 227.2659 227.7482 228.9951 229.3971 230.3509 246.9088 247.7205 248.8415 256.0525 259.7837 261.6466 294.8021 295.5363 297.3323 299.1838 312.0829 313.0024 429.8316 525.4129 532.0175 609.6867 622.3491 630.0028 631.5474 634.3829 634.6177 636.8686 639.7760 646.1708 646.2834 649.5471 713.0354 715.6848 1203.2013 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