Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.0836,-.73,-2.8919;3.3867,.437,2.2269;4.488,-1.5253,.0323;-2.5277,3.1597,-.8456;-2.1303,-.9198,.3704;-1.9329,.2861,-.6938;-1.767,-.1701,1.7207;-3.6926,-1.14,.3137;-1.3903,-2.1596,.0775;.487,.4675,-.5047;-.8355,1.1048,-.6488;.9869,-.4144,-1.4612;1.2495,.7203,.6276;2.4815,.1135,.8038;2.2162,-1.0245,-1.2997;2.9636,-.7614,-.1621;-.9828,2.4184,-.7458;-1.1894,-.8429,2.8497;-4.645,-.0804,.4976;.8676,1.3921,1.3843;2.5969,-1.6998,-2.0534;-.1355,3.0883,-.7774;-.5027,-1.6301,2.543;-1.9757,-1.2668,3.4725;-.6423,-.095,3.4173;-4.6851,.557,-.3839;-4.4136,.5211,1.3759;-5.6113,-.5558,.6402; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 770 ENuc 2296.3953526267 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 6.906e-06 Time for diagonalization 0.220 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.341 sec 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.0836,-.73,-2.8919;3.3867,.437,2.2269;4.488,-1.5253,.0323;-2.5277,3.1597,-.8456;-2.1303,-.9198,.3704;-1.9329,.2861,-.6938;-1.767,-.1701,1.7207;-3.6926,-1.14,.3137;-1.3903,-2.1596,.0775;.487,.4675,-.5047;-.8355,1.1048,-.6488;.9869,-.4144,-1.4612;1.2495,.7203,.6276;2.4815,.1135,.8038;2.2162,-1.0245,-1.2997;2.9636,-.7614,-.1621;-.9828,2.4184,-.7458;-1.1894,-.8429,2.8497;-4.645,-.0804,.4976;.8676,1.3921,1.3843;2.5969,-1.6998,-2.0534;-.1355,3.0883,-.7774;-.5027,-1.6301,2.543;-1.9757,-1.2668,3.4725;-.6423,-.095,3.4173;-4.6851,.557,-.3839;-4.4136,.5211,1.3759;-5.6113,-.5558,.6402; 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 cpcm smd true smdsolvent "WATER" 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:.0836,-.73,-2.8919;3.3867,.437,2.2269;4.488,-1.5253,.0323;-2.5277,3.1597,-.8456;-2.1303,-.9198,.3704;-1.9329,.2861,-.6938;-1.767,-.1701,1.7207;-3.6926,-1.14,.3137;-1.3903,-2.1596,.0775;.487,.4675,-.5047;-.8355,1.1048,-.6488;.9869,-.4144,-1.4612;1.2495,.7203,.6276;2.4815,.1135,.8038;2.2162,-1.0245,-1.2997;2.9636,-.7614,-.1621;-.9828,2.4184,-.7458;-1.1894,-.8429,2.8497;-4.645,-.0804,.4976;.8676,1.3921,1.3843;2.5969,-1.6998,-2.0534;-.1355,3.0883,-.7774;-.5027,-1.6301,2.543;-1.9757,-1.2668,3.4725;-.6423,-.095,3.4173;-4.6851,.557,-.3839;-4.4136,.5211,1.3759;-5.6113,-.5558,.6402; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1650 GEPOL Volume 2448.8268 GEPOL Surface-area 1303.6086 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -2869.75157928 2296.39535263 -5166.14693191 -8526.75440077 3360.60746887 -0.03214361 -5733.24585559 2863.49427631 2.00218520 92.000033229652 92.000033229652 184.000066459305 -165.285636639458 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 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65.3790 65.4193 65.5789 65.9028 66.3299 66.6070 66.9167 67.0368 67.4184 67.5024 68.0641 68.2855 68.6570 69.0356 69.3527 69.8549 70.0012 70.3757 70.9439 71.6211 72.0148 72.1433 72.6409 72.9341 73.3960 73.9355 74.0992 75.2534 75.6621 75.7967 76.3410 76.7219 77.4437 77.5974 77.9903 78.1570 78.3293 78.6226 78.9465 79.0616 79.1011 79.6755 79.8107 79.9481 80.0677 80.5849 80.5981 80.8711 81.0413 81.4346 81.5142 81.6194 81.8256 81.8955 82.1076 82.4907 82.6674 82.9688 83.0451 83.1996 83.3664 83.6267 83.6776 83.7838 84.0842 84.4117 84.4456 84.6272 84.6953 85.0506 85.2994 85.7771 86.0024 86.3161 86.7201 86.8009 87.1570 87.3552 87.7699 87.9149 88.2503 88.5211 88.7243 89.0550 89.4617 89.6885 89.8516 90.0342 90.2315 90.4021 90.9802 91.2114 91.4030 91.9233 92.0386 92.3769 92.6447 92.6512 92.8870 93.1179 93.3495 93.6468 93.7564 93.8233 94.1637 94.3844 94.7170 94.9861 95.4965 95.7008 95.8648 96.2626 96.4997 96.6547 96.8180 96.9322 97.4046 97.6946 97.9304 98.1548 98.5106 98.6176 98.7702 99.2992 99.4746 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144.1545 144.7248 145.4168 145.8412 146.0775 146.2267 146.6940 147.1856 147.2720 147.6957 147.8804 148.4704 148.7765 149.0514 149.6119 150.0283 150.4372 151.4011 151.8306 152.8127 153.1361 153.6272 153.6457 154.4500 154.7722 155.1455 155.3456 155.5697 155.9102 156.4920 156.9384 160.6752 161.0962 162.5120 163.4030 163.4844 164.0558 166.1482 167.2261 168.1293 169.4689 169.7744 171.4285 175.1568 175.9265 176.6469 178.0466 179.5509 180.6683 181.7269 182.7123 183.9006 185.0876 185.8095 187.5554 189.8740 190.1364 190.8481 191.4726 192.7111 193.7537 196.4297 197.2060 199.6858 200.8356 202.1323 203.7806 221.0494 221.7007 221.7939 221.8841 222.2353 222.6968 222.9762 223.3849 223.6277 223.9124 224.0828 224.3113 225.6888 226.4194 227.6014 227.7122 228.5429 228.6475 229.2608 229.7846 231.3427 233.8609 238.8442 294.3193 294.9734 295.1470 295.3629 296.9382 297.3256 297.4637 299.0409 310.5739 311.3345 313.2666 314.3592 469.7091 606.6195 617.8360 621.8453 624.5563 631.3815 633.4407 634.3990 642.2373 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