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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1621,-.6681,.6601;1.0739,.403,1.3967;1.5211,.5111,-.6316;2.2451,-.8417,-1.0432;2.7034,1.5756,-.6686;-3.0717,-1.9819,1.4159;.3506,.7656,-1.5028;-1.6756,.2886,1.1032;-.4588,-.5957,1.2884;-2.7575,-1.033,-1.0747;-3.0359,.1523,-1.9788;3.439,-1.3158,-.4069;2.4447,2.9811,-.531;-1.5399,1.0423,.3285;-1.9111,.8139,2.0292;-.5113,-1.1386,2.23;-.3364,-1.339,.5015;-1.7245,-1.377,-1.1467;-3.4038,-1.8745,-1.3287;-4.0872,.4366,-1.9536;-2.4419,1.0285,-1.7226;-2.7886,-.115,-3.0059;3.3569,-1.2743,.6801;4.3042,-.7386,-.7296;3.5654,-2.3516,-.7097;1.6272,3.2988,-1.1769;3.3538,3.4968,-.8278;2.2122,3.2335,.5037; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1301.1975525332 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 1.460e-04 Time for diagonalization 0.145 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.220 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1621,-.6681,.6601;1.0739,.403,1.3967;1.5211,.5111,-.6316;2.2451,-.8417,-1.0432;2.7034,1.5756,-.6686;-3.0717,-1.9819,1.4159;.3506,.7656,-1.5028;-1.6756,.2886,1.1032;-.4588,-.5957,1.2884;-2.7575,-1.033,-1.0747;-3.0359,.1523,-1.9787;3.439,-1.3158,-.4069;2.4447,2.9811,-.531;-1.5399,1.0423,.3285;-1.9111,.8139,2.0292;-.5113,-1.1386,2.23;-.3364,-1.339,.5015;-1.7245,-1.377,-1.1467;-3.4038,-1.8745,-1.3287;-4.0872,.4366,-1.9536;-2.4419,1.0285,-1.7226;-2.7886,-.115,-3.0059;3.3569,-1.2743,.6801;4.3042,-.7386,-.7296;3.5654,-2.3516,-.7097;1.6272,3.2988,-1.1769;3.3538,3.4969,-.8278;2.2122,3.2335,.5037; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.1621,-.6681,.6601;1.0739,.403,1.3967;1.5211,.5111,-.6316;2.2451,-.8417,-1.0432;2.7034,1.5756,-.6686;-3.0717,-1.9819,1.4159;.3506,.7656,-1.5028;-1.6756,.2886,1.1032;-.4588,-.5957,1.2884;-2.7575,-1.033,-1.0747;-3.0359,.1523,-1.9788;3.439,-1.3158,-.4069;2.4447,2.9811,-.531;-1.5399,1.0423,.3285;-1.9111,.8139,2.0292;-.5113,-1.1386,2.23;-.3364,-1.339,.5015;-1.7245,-1.377,-1.1467;-3.4038,-1.8745,-1.3287;-4.0872,.4366,-1.9536;-2.4419,1.0285,-1.7226;-2.7886,-.115,-3.0059;3.3569,-1.2743,.6801;4.3042,-.7386,-.7296;3.5654,-2.3516,-.7097;1.6272,3.2988,-1.1769;3.3538,3.4968,-.8278;2.2122,3.2335,.5037; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 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 1657 GEPOL Volume 1690.0777 GEPOL Surface-area 948.6356 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50017395 1301.19755253 -2977.69772648 -4897.74612828 1920.04840180 -0.04159850 -3348.36472238 1671.86454843 2.00277273 64.999999436115 64.999999436115 129.999998872230 -105.494676743271 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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152.7044 153.0690 153.2514 153.5078 153.5635 154.4831 154.7940 155.5105 155.8639 156.4197 157.5133 157.7439 158.0467 158.9112 160.3299 162.0782 162.5123 165.2132 166.8287 167.3277 168.9708 170.2002 173.6652 174.9707 176.0748 176.6376 177.0625 178.0928 180.7682 182.3894 183.2627 183.4124 183.7867 184.2935 185.5312 186.6516 187.4434 187.6348 188.6076 189.0789 189.3067 189.3864 190.4731 190.5455 191.0134 192.0393 192.7300 192.7983 194.7921 196.3842 198.2959 198.4820 200.4808 202.8286 209.5371 214.0592 231.7792 237.6411 247.7085 251.9674 255.8575 260.2316 260.2594 263.8419 457.7099 528.8741 562.3306 632.9856 634.5900 637.1490 642.0217 642.2465 646.1733 1189.3242 1193.8663 1200.4811 1201.4329 -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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.478205 -0.192081 0.859389 -0.351828 -0.352757 -0.707618 -0.634494 -0.177269 -0.106014 -0.118320 -0.287489 -0.104139 -0.108731 0.124777 0.150878 0.139857 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0.9996 0.9915 0.9892 0.9938 0.9901 0.9906 3.5244 2.2586 5.4858 2.0939 2.0963 1.6655 1.9691 3.8623 3.8527 3.8541 3.9698 3.8345 3.8442 1.0250 1.0074 1.0197 1.0195 1.0263 1.0159 1.0060 1.0062 0.9984 0.9996 0.9915 0.9892 0.9938 0.9901 0.9906 -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 1.5134 0.9146 0.9261 1.1192 0.9168 1.2074 1.1817 1.8647 0.8578 0.8618 0.9142 0.9800 0.9703 0.9695 0.9940 0.9337 0.9831 0.9663 0.9871 0.9877 0.9791 0.9688 0.9804 0.9770 0.9756 0.9764 0.9785 0 5 0 7 0 9 1 2 1 8 2 3 2 4 2 6 3 11 4 12 7 8 7 13 7 14 8 15 8 16 9 10 9 17 9 18 10 19 10 20 10 21 11 22 11 23 11 24 12 25 12 26 12 27 -0.012806800 -1676.512980750187 -1.08479 3.11332 2.02854 2.03573 -0.45162 1.58411 -5.03144 4.91991 -0.11154 2.57620 6.54818