Orca 5.0.4 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 28 29 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.3217,-.1714,1.8893;-3.5344,-.9808,-.1454;3.0501,1.2121,.7258;1.3931,.3862,.1973;1.4682,-.9145,-.7349;.4359,1.2244,-.7729;-1.1179,-1.057,1.1726;-2.2797,-.1341,.854;2.1728,-2.0925,-.2978;.4388,2.6658,-.7988;-2.7331,-.9058,-1.7775;2.2773,-3.0372,-1.467;-.1611,3.2875,.4383;-2.8066,.4609,-2.4306;-1.4045,-1.7903,1.9262;-.7806,-1.6141,.3001;-1.9541,.7631,.331;-2.7693,.1932,1.7713;3.1638,-1.8107,.0645;1.6279,-2.5541,.5283;1.46,3.0172,-.9557;-.1439,2.9228,-1.6812;-1.6971,-1.2387,-1.683;-3.2443,-1.651,-2.3884;1.2943,-3.3361,-1.8304;2.8371,-2.594,-2.2898;2.8048,-3.9361,-1.1497;.4337,3.0874,1.3292;-.1934,4.3685,.3014;-1.1796,2.9421,.6133;-2.3372,1.2322,-1.8193;-2.2872,.446,-3.3901;-3.8392,.7576,-2.6105; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1563.9067756877 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 1.109e-04 Time for diagonalization 0.214 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.373 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.3217,-.1714,1.8893;-3.5344,-.9808,-.1454;3.0501,1.2121,.7258;1.3931,.3862,.1973;1.4682,-.9145,-.7349;.4359,1.2244,-.7729;-1.1179,-1.057,1.1726;-2.2797,-.1341,.854;2.1728,-2.0925,-.2978;.4388,2.6658,-.7988;-2.7331,-.9058,-1.7775;2.2773,-3.0372,-1.467;-.1611,3.2875,.4383;-2.8066,.4609,-2.4306;-1.4045,-1.7903,1.9262;-.7806,-1.6141,.3001;-1.9541,.7631,.331;-2.7693,.1932,1.7713;3.1638,-1.8107,.0645;1.6279,-2.5541,.5283;1.46,3.0172,-.9557;-.1439,2.9228,-1.6812;-1.6971,-1.2387,-1.683;-3.2443,-1.651,-2.3884;1.2943,-3.3361,-1.8304;2.8371,-2.594,-2.2898;2.8048,-3.9361,-1.1497;.4337,3.0874,1.3292;-.1934,4.3685,.3014;-1.1796,2.9421,.6133;-2.3372,1.2322,-1.8193;-2.2872,.446,-3.3901;-3.8392,.7576,-2.6105; 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" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.3217,-.1714,1.8893;-3.5344,-.9808,-.1454;3.0501,1.2121,.7258;1.3931,.3862,.1973;1.4682,-.9145,-.7349;.4359,1.2244,-.7729;-1.1179,-1.057,1.1726;-2.2797,-.1341,.854;2.1728,-2.0925,-.2978;.4388,2.6658,-.7988;-2.7331,-.9058,-1.7775;2.2773,-3.0372,-1.467;-.1611,3.2875,.4383;-2.8066,.4609,-2.4306;-1.4045,-1.7903,1.9262;-.7806,-1.6141,.3001;-1.9541,.7631,.331;-2.7693,.1932,1.7713;3.1638,-1.8107,.0645;1.6279,-2.5541,.5283;1.46,3.0172,-.9557;-.1439,2.9228,-1.6812;-1.6971,-1.2387,-1.683;-3.2443,-1.651,-2.3884;1.2943,-3.3361,-1.8304;2.8371,-2.594,-2.2898;2.8048,-3.9361,-1.1497;.4337,3.0874,1.3292;-.1934,4.3685,.3014;-1.1796,2.9421,.6133;-2.3372,1.2322,-1.8193;-2.2872,.446,-3.3901;-3.8392,.7576,-2.6105; 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 1923 GEPOL Volume 2145.5169 GEPOL Surface-area 1139.6667 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.87491412 1563.90677569 -3566.78168981 -5870.42066194 2303.63897213 -0.02192944 -4000.72673421 1997.85182009 2.00251425 73.000036728981 73.000036728981 146.000073457963 -120.681047081269 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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25.4243 25.6461 25.9565 26.2220 26.3828 26.6330 26.8439 27.0673 27.2001 27.3184 27.4459 27.5367 27.8307 27.9385 28.0106 28.2029 28.5543 28.5856 29.0008 29.3276 29.4221 29.7353 29.8867 29.9991 30.3126 30.5856 30.6765 30.9465 30.9809 31.2230 31.3149 31.4758 31.6870 31.9229 32.1748 32.2603 32.4841 32.6628 33.0132 33.1393 33.2697 33.6373 33.7958 33.9348 34.1207 34.2108 34.4230 34.8286 35.0009 35.2485 35.3707 35.6811 35.9221 35.9794 36.3275 36.5686 36.6242 36.8263 37.1622 37.7349 37.8120 38.3185 38.4743 38.6924 39.0866 39.4420 39.5895 39.8226 39.8556 40.1936 40.4297 40.5817 40.7175 40.9915 41.2228 41.4609 41.5178 41.6002 41.7897 41.9717 42.0512 42.1412 42.2534 42.3233 42.6764 42.8833 43.0367 43.1158 43.2840 43.4574 43.6917 43.7727 44.0750 44.2005 44.2390 44.4017 44.6695 44.7670 44.8660 45.0168 45.2032 45.3522 45.3656 45.5972 45.7786 45.8434 45.8774 46.1840 46.2519 46.3736 46.7548 46.9776 47.2364 47.4480 47.4773 47.8150 47.9370 48.1701 48.4915 48.7150 48.8489 49.0167 49.1889 49.5267 49.6788 49.9495 50.1337 50.3967 50.5107 50.6363 51.2706 51.3658 51.9390 52.3770 52.5749 52.7943 53.2534 53.4949 53.6008 54.1982 54.5486 54.5572 54.8669 54.9222 55.1778 55.7808 56.0983 56.2632 56.4035 56.8599 57.2585 57.5644 57.6827 58.2391 58.6316 58.8175 59.0845 59.3029 59.5028 59.8144 60.0297 60.6698 61.1820 61.5159 61.8162 62.0686 62.2266 62.4771 62.9343 63.5898 64.0572 64.2005 64.4970 65.2185 65.5508 66.1778 66.5825 66.9028 67.2271 67.7359 67.8961 68.1794 68.5778 69.1165 69.6057 70.2730 70.3794 70.6168 70.8226 70.8722 71.3377 71.7971 72.1747 72.3861 72.5129 72.6472 72.8864 73.1310 73.5862 73.7254 74.0906 74.3734 74.5691 74.8136 75.2398 75.2903 75.6133 75.9479 76.4457 76.6648 76.8072 77.5543 78.1916 78.6597 78.8891 79.1158 79.1781 79.5534 79.7433 80.2329 80.4724 80.6403 80.8873 81.0870 81.2797 81.4070 81.5574 81.6988 82.2234 82.3928 82.5076 82.6273 83.2329 83.4715 83.6351 83.6866 83.9257 83.9687 84.3412 85.1322 85.1990 85.4971 85.6769 85.9283 86.2807 86.5741 86.6132 86.8347 87.0789 87.3542 87.6530 87.8307 88.0424 88.1462 88.5641 88.7028 88.7255 89.0462 89.0956 89.4600 89.8218 89.9960 90.0828 90.3761 90.4309 90.5037 90.8605 91.0135 91.1979 91.2368 91.4919 91.7148 92.2357 92.4436 92.5953 93.3662 93.6667 93.8958 94.5033 94.8073 94.9046 95.0552 95.6354 96.5269 97.3342 97.5511 97.6422 97.9695 98.2567 98.3626 98.6403 99.0593 99.3489 99.4721 99.6554 100.0942 100.2023 100.3317 100.5379 100.9449 101.0204 101.1862 101.5572 101.6204 101.7940 102.1418 102.3299 102.5736 102.6685 102.9175 103.1564 103.3446 103.9744 104.1161 104.5530 104.7758 105.1414 105.6365 105.7429 105.7883 105.9501 106.3389 106.6204 106.8357 107.1969 107.4860 107.8562 108.1835 108.3268 108.5281 108.9117 109.1458 109.6073 109.7690 110.0830 110.2889 110.3425 110.4398 110.6397 110.9320 111.1450 111.3918 111.6348 112.1825 112.3328 112.4660 112.9141 113.0088 113.3340 113.7176 113.8063 114.0665 114.1771 114.3076 114.4798 114.6073 114.7211 114.9044 114.9378 115.3266 115.6542 115.9064 116.0674 116.1187 116.5351 117.2794 118.0006 118.4370 118.7257 118.9270 119.1577 119.7294 119.8002 120.1623 120.2630 120.7352 120.8416 121.1205 121.3611 121.5260 122.1143 122.5535 122.6842 123.0697 123.4020 123.6536 123.8027 125.3807 126.2726 126.6115 126.7964 127.2323 127.4225 127.5062 127.7819 128.4783 128.8506 129.0080 129.6253 130.2740 130.4374 130.5729 130.7715 131.3472 132.2010 133.2893 133.5833 133.8528 133.9068 134.0864 134.5888 134.8493 135.1818 135.3777 135.5308 135.7166 136.4409 136.7565 136.8342 137.4622 137.5978 138.2311 138.4142 138.7373 139.9063 141.2646 141.8308 141.8781 142.5920 143.3380 143.6595 143.7224 144.0493 144.1000 144.5496 144.9730 145.6036 146.0591 146.3399 147.3380 147.7123 148.1633 148.2831 148.3945 148.5332 148.6248 148.6569 148.7530 149.2149 149.4361 149.9820 150.2139 150.4844 150.6146 150.7254 150.8323 150.8633 151.2653 151.9307 152.3353 152.4883 153.1766 153.2499 153.4862 153.8818 154.0393 154.7125 155.2893 156.1378 156.2677 156.5065 156.9822 157.2395 157.6270 157.9630 158.1301 158.5299 159.1159 159.3367 160.2874 162.4019 163.1755 163.6648 165.9147 167.8153 168.0835 169.1804 169.9885 173.8026 180.4548 183.2985 183.6598 184.3410 185.2131 186.4315 186.8814 187.7956 188.3934 188.7172 188.9322 189.3405 189.6954 190.0346 190.1812 190.8759 191.1187 191.5797 191.6652 192.5098 195.0720 197.2533 198.2013 199.5786 201.9740 202.4030 210.9846 220.1192 230.2660 246.3857 247.3768 247.5822 247.7129 255.1975 256.8442 259.9621 261.1136 262.3459 431.9517 524.6812 527.4709 538.4456 632.1478 633.9410 636.5688 636.7760 637.2054 646.4747 646.6020 646.8228 1201.7599 1205.5232 -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 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.173429 -0.189690 -0.452596 0.621836 -0.346324 -0.349568 -0.109329 -0.098862 0.022672 0.026310 -0.093355 -0.246065 -0.257439 -0.254732 0.139210 0.114893 0.065906 0.135252 0.107618 0.105137 0.108776 0.112338 0.086668 0.111265 0.089655 0.088875 0.090672 0.079085 0.108815 0.099941 0.072082 0.097230 0.087155 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 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 16.1734 16.1897 16.4526 14.3782 8.3463 8.3496 6.1093 6.0989 5.9773 5.9737 6.0934 6.2461 6.2574 6.2547 0.8608 0.8851 0.9341 0.8647 0.8924 0.8949 0.8912 0.8877 0.9133 0.8887 0.9103 0.9111 0.9093 0.9209 0.8912 0.9001 0.9279 0.9028 0.9128 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1734 -0.1897 -0.4526 0.6218 -0.3463 -0.3496 -0.1093 -0.0989 0.0227 0.0263 -0.0934 -0.2461 -0.2574 -0.2547 0.1392 0.1149 0.0659 0.1353 0.1076 0.1051 0.1088 0.1123 0.0867 0.1113 0.0897 0.0889 0.0907 0.0791 0.1088 0.0999 0.0721 0.0972 0.0872 2.2781 2.1613 2.0158 5.4469 2.0882 2.0792 3.8623 3.9685 3.8233 3.8115 3.9291 3.9631 3.9026 3.9272 1.0101 1.0194 1.0344 1.0076 1.0070 0.9946 1.0166 0.9910 1.0183 1.0028 1.0025 1.0052 1.0057 1.0180 1.0109 0.9952 0.9999 1.0043 1.0139 2.2781 2.1613 2.0158 5.4469 2.0882 2.0792 3.8623 3.9685 3.8233 3.8115 3.9291 3.9631 3.9026 3.9272 1.0101 1.0194 1.0344 1.0076 1.0070 0.9946 1.0166 0.9910 1.0183 1.0028 1.0025 1.0052 1.0057 1.0180 1.0109 0.9952 0.9999 1.0043 1.0139 -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 1.1386 0.9108 0.9958 1.0106 1.8321 1.1719 1.1740 0.8503 0.8462 0.9292 0.9703 0.9966 1.0112 0.9775 0.9747 0.9713 0.9839 0.9472 0.9942 0.9811 0.9398 0.9894 0.9789 0.9904 0.9911 0.9835 0.9843 0.9860 0.9867 0.9882 0.9844 0.9952 0 3 0 6 1 7 1 10 2 3 3 4 3 5 4 8 5 9 6 7 6 14 6 15 7 16 7 17 8 11 8 18 8 19 9 12 9 20 9 21 10 13 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 30 13 31 13 32 -0.017304006 -2002.892218125805 -9.50138 8.58405 -0.91733 -1.59726 1.04196 -0.55530 -11.91906 11.13455 -0.78451 1.32865 3.37715