Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 Cl Cl Cl S O N 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 H 1 1 1 2 3 4 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 6 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.6406,1.9173,.4009;-4.7018,-.0988,-.8024;-2.8877,-2.2833,-.336;.2841,.2376,-.3661;1.6246,-.3847,1.8002;2.9331,.1514,.0239;3.046,.5907,-1.366;4.1781,-.1588,.7448;3.5532,-.526,-2.2709;3.8738,1.8655,-1.4929;4.2786,-1.6234,1.1591;4.4435,.7965,1.9029;1.7523,-.0396,.6483;-.9722,-.1615,.8893;-2.3003,.2338,.3433;-3.1896,-.6024,-.1952;2.0444,.8513,-1.71;4.9692,.0077,.0114;4.5708,-.8296,-2.019;2.909,-1.4022,-2.202;3.5614,-.1959,-3.31;3.4783,2.6523,-.8512;3.8415,2.2241,-2.5218;4.9238,1.7133,-1.2395;4.0796,-2.2828,.3135;5.2902,-1.8315,1.5101;3.5873,-1.8732,1.9596;3.7261,.6648,2.7092;4.403,1.8344,1.5715;5.4411,.616,2.3055;-.7595,.3958,1.7997;-.936,-1.2223,1.1228; 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 968 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 764 ENuc 1658.4917079343 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 8.996e-05 Time for diagonalization 0.216 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.335 sec 17 17 17 16 8 7 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 1 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.6406,1.9173,.4009;-4.7018,-.0988,-.8024;-2.8877,-2.2833,-.336;.2841,.2376,-.3661;1.6246,-.3847,1.8002;2.9331,.1514,.0239;3.046,.5907,-1.366;4.1781,-.1588,.7448;3.5532,-.526,-2.2709;3.8738,1.8655,-1.4929;4.2786,-1.6234,1.1591;4.4435,.7965,1.9029;1.7523,-.0396,.6483;-.9722,-.1615,.8893;-2.3003,.2338,.3433;-3.1896,-.6024,-.1952;2.0444,.8513,-1.71;4.9692,.0077,.0114;4.5708,-.8296,-2.019;2.909,-1.4022,-2.202;3.5614,-.1959,-3.31;3.4783,2.6523,-.8512;3.8415,2.2241,-2.5218;4.9238,1.7133,-1.2395;4.0796,-2.2828,.3135;5.2902,-1.8315,1.5101;3.5873,-1.8732,1.9596;3.7261,.6648,2.7092;4.403,1.8344,1.5715;5.4411,.616,2.3055;-.7595,.3958,1.7997;-.936,-1.2223,1.1228; 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 4 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.6406,1.9173,.4009;-4.7018,-.0988,-.8024;-2.8877,-2.2833,-.336;.2841,.2376,-.3661;1.6246,-.3847,1.8002;2.9331,.1514,.0239;3.046,.5907,-1.366;4.1781,-.1588,.7448;3.5532,-.526,-2.2709;3.8738,1.8655,-1.4929;4.2786,-1.6234,1.1591;4.4435,.7965,1.9029;1.7523,-.0396,.6483;-.9722,-.1615,.8893;-2.3003,.2338,.3433;-3.1896,-.6024,-.1952;2.0444,.8513,-1.71;4.9692,.0077,.0114;4.5708,-.8296,-2.019;2.909,-1.4022,-2.202;3.5614,-.1959,-3.31;3.4783,2.6523,-.8512;3.8415,2.2241,-2.5218;4.9238,1.7133,-1.2395;4.0796,-2.2828,.3135;5.2902,-1.8315,1.5101;3.5873,-1.8732,1.9596;3.7261,.6648,2.7092;4.403,1.8344,1.5715;5.4411,.616,2.3055;-.7595,.3958,1.7997;-.936,-1.2223,1.1228; -2299.56496565 1658.49170793 -3958.05667358 -6463.73313892 2505.67646534 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19.6567 19.9538 19.9843 20.2410 20.7582 20.9263 21.0293 21.4072 21.7452 21.8476 21.9818 22.2515 22.5502 22.8386 23.2693 23.4362 23.6018 23.9343 24.1273 24.1803 24.4835 24.9164 25.0903 25.3214 25.4718 25.6156 25.7640 26.3159 26.5884 26.6993 26.9183 27.2134 27.3559 27.5355 27.8174 27.8624 28.2925 28.3955 28.8939 29.0799 29.2331 29.3163 29.5990 29.7029 29.9954 30.1294 30.3325 30.4842 30.7874 30.9045 31.0724 31.1290 31.3919 31.5995 31.8945 32.2349 32.3420 32.5235 32.7865 32.9150 33.1653 33.3517 33.6744 33.7641 33.9463 34.0273 34.3172 34.3839 34.4881 34.7038 35.2974 35.3526 35.9179 36.2352 36.3453 36.9436 37.0102 37.3018 37.3862 37.7223 37.9262 37.9524 38.2142 38.4761 38.6575 38.7929 38.9878 39.3640 39.7802 39.8721 40.0687 40.4931 40.8112 41.2031 41.3758 41.6269 41.8669 42.1175 42.1579 42.2953 42.4356 42.7608 42.9225 42.9589 43.0736 43.3363 43.6607 43.9217 44.0725 44.1373 44.3119 44.5830 44.8612 44.9389 45.0092 45.2311 45.3448 45.6496 45.9291 46.1602 46.2470 46.4186 46.8361 46.8851 47.0642 47.4092 47.5395 48.0132 48.0399 48.5773 48.6744 49.0804 49.0928 49.5051 49.8829 49.9354 50.0018 50.1370 50.5219 50.5352 50.6549 50.8288 50.9208 51.0283 51.4629 51.5062 51.7444 52.0057 52.1671 52.4391 52.9570 53.1720 53.5072 53.6508 53.7100 54.1485 54.3514 54.6297 54.7319 54.9684 55.3606 55.5837 55.7490 55.9790 56.4783 57.0300 57.4867 57.5301 57.6845 57.8448 58.0664 58.2395 58.3917 58.6194 58.8709 59.0753 59.2051 59.4292 59.4951 59.5874 59.9132 60.1798 60.3700 60.4654 60.6751 61.0152 61.3335 61.4256 61.5501 62.1967 62.6287 63.0768 63.3658 63.4248 63.5233 63.7220 63.7521 63.9610 64.2062 64.4109 64.5366 64.6925 64.8533 65.3151 65.5183 65.8012 66.3356 66.6292 66.9175 67.1841 67.3753 67.9113 68.5719 69.3990 69.8410 70.0091 70.1811 70.4195 70.7379 71.4519 71.5410 71.7480 71.9917 72.4360 72.6082 72.7343 73.7181 73.9131 74.4691 74.5999 74.7466 75.1340 75.2511 75.5411 75.9307 76.3746 77.0084 77.5254 77.5730 77.9018 78.1586 78.2782 78.4301 78.6736 78.7786 79.0358 79.4074 79.4935 79.6637 79.8109 80.2340 80.3900 80.9009 81.6853 81.8114 82.0810 82.2225 82.4776 82.7167 82.9303 83.0693 83.4727 83.6396 83.8307 84.2151 84.4959 84.7769 84.8418 85.0621 85.2857 85.4604 85.8311 85.8484 85.9911 86.2564 86.4243 86.6971 87.0423 87.2127 87.5327 87.6856 87.8184 87.9934 88.1411 88.2892 88.5153 89.0210 89.3572 89.6313 89.7782 90.0155 90.0812 90.3525 90.4968 90.8495 91.2731 91.3546 91.5332 91.6128 92.1370 92.2757 92.3363 92.8169 93.1550 93.2851 93.4533 93.5844 93.8684 94.1115 94.2649 94.4294 94.7079 94.9118 95.3834 95.6509 95.7454 95.9682 96.0920 96.4136 96.4690 96.6462 96.9788 97.1784 97.4750 97.8973 98.0021 98.4939 98.5970 98.7618 98.8927 99.3016 99.5249 99.8199 99.9790 100.1559 100.3817 100.6841 101.0190 101.1835 101.5284 101.5586 102.2003 102.5434 102.7050 102.9193 103.0603 103.4570 103.5736 103.8307 104.2874 104.3904 104.7303 104.7804 104.8416 105.5893 105.9693 106.2765 106.5118 106.8743 107.0779 107.3383 107.6479 108.1398 108.5539 108.6304 108.8630 109.4924 109.9257 110.2250 110.3378 110.7085 110.9467 111.0577 111.2180 111.5278 111.8607 112.0836 112.3638 112.4176 112.7351 112.9260 113.2051 113.3735 113.6292 113.8910 114.0723 114.1682 114.4467 114.6559 114.9551 115.3263 115.5853 115.7120 115.9095 115.9834 116.1953 116.3501 116.6447 116.8525 117.2034 117.4327 117.6445 118.0776 118.5992 118.8881 119.0578 119.3955 119.4493 119.7030 120.5099 120.5935 120.7968 121.1960 121.5192 121.6687 121.8868 122.1860 122.6603 122.8134 123.2886 123.7104 124.0273 124.5250 124.6997 125.2108 126.2895 126.4924 126.6610 127.8369 128.1988 128.8037 129.1679 129.2962 129.7726 130.1951 131.1651 131.2637 131.6440 131.7431 131.8426 132.1095 132.2191 132.3159 132.9153 133.1310 133.2004 133.7764 133.9603 134.3283 134.7081 135.9089 136.4284 136.6258 137.5151 137.9787 138.1070 138.3823 139.7573 140.4465 140.7270 141.5256 141.9554 142.3269 142.5481 143.0207 144.1328 144.7683 144.9780 145.1761 145.4131 145.5692 145.7886 146.0929 146.3804 146.5334 147.0252 147.6610 147.8981 148.1729 148.2766 148.4879 148.8865 149.1673 149.3252 149.5144 149.9828 150.1217 150.5990 151.1296 151.5530 151.9797 152.3778 152.7308 152.9801 153.5091 153.9615 154.2894 154.8059 155.1378 155.5637 155.9390 156.2732 156.7147 157.3641 157.4662 157.7940 157.9879 158.2334 159.4304 159.8828 160.5930 160.9891 161.6601 162.0154 164.6721 166.9058 170.0668 171.8160 178.0399 178.8479 181.2013 184.4242 187.6112 188.8528 189.6452 189.7677 193.2674 195.9781 198.6202 201.1073 220.9929 221.3001 221.5127 221.9133 222.5328 222.6164 222.9345 223.4437 224.2681 224.7954 225.7691 226.9371 227.3293 228.4334 229.8953 246.7814 258.3823 262.8883 294.1803 294.4713 295.2442 295.6079 296.9705 297.2891 307.7780 311.3038 314.3408 544.4716 600.5815 620.4367 633.7259 635.3350 635.6812 638.5518 645.6908 645.9882 649.0058 649.7799 695.9861 706.3694 713.6857 906.6163 1199.9804 0.0000000 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 Cl Cl Cl S O N 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 H 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